CoH16C4S4(N4Cl)2
高熵材料 HEAMP-ID: mp-1199306 · 空间群: P4_2/n (#86)
基础信息
化学式
CoH16C4S4(N4Cl)2
MP-ID
mp-1199306
元素数
6
位点数
140
密度
1.6532
g/cm³
体积
1,744.98
ų
晶胞参数 a
13.5793
Å
晶胞参数 b
13.5793
Å
晶胞参数 c
9.4632
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/n
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.40 | 7.7639 | 3.9 | (1,0,1) |
| 13.04 | 6.7897 | 68.5 | (2,0,0) |
| 13.14 | 6.7400 | 100.0 | (1,1,1) |
| 17.35 | 5.1110 | 2.2 | (2,1,1) |
| 18.48 | 4.8010 | 2.6 | (2,2,0) |
| 18.75 | 4.7316 | 27.2 | (0,0,2) |
| 19.87 | 4.4681 | 6.0 | (1,0,2) |
| 22.74 | 3.9104 | 47.2 | (3,1,1) |
| 22.91 | 3.8819 | 3.5 | (2,0,2) |
| 23.84 | 3.7324 | 9.2 | (2,1,2) |
| 25.45 | 3.4993 | 4.1 | (3,2,1) |
| 26.25 | 3.3948 | 1.6 | (4,0,0) |
| 27.27 | 3.2708 | 4.7 | (3,0,2) |
| 29.42 | 3.0364 | 47.8 | (4,2,0) |
| 29.46 | 3.0320 | 7.9 | (3,3,1) |
| 29.81 | 2.9968 | 25.9 | (1,1,3) |
| 30.33 | 2.9467 | 6.9 | (3,2,2) |
| 31.97 | 2.7993 | 4.4 | (2,1,3) |
| 32.46 | 2.7583 | 44.6 | (4,0,2) |
| 35.00 | 2.5635 | 3.6 | (5,1,1) |
| 35.12 | 2.5555 | 3.2 | (4,2,2) |
| 35.31 | 2.5422 | 5.6 | (3,1,3) |
| 36.89 | 2.4366 | 1.8 | (5,2,1) |
| 37.46 | 2.4005 | 35.5 | (4,4,0) |
能量属性
形成能/原子
-0.35614
eV/atom
能量/原子
-5.65137
eV/atom
凸包距离
0.1369
eV/atom
未修正能量
-5.5588
eV/atom
体积/原子
12.46
ų
c/a 比
0.6969
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
3.3770
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.001940
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
H · 0.457
元素家族
Alkali-AlkEarth
溶质分数
0.543
间隙分数
0.343
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4561
高熵判据（>1.0 视为高熵）
混合熵 ΔS
12.1060
J/mol·K
Ω 参数
9.8890
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.865%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3798
越小混合越稳定
VEC
3.286
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.689
kJ/mol 且负值为放热混合
熵归一化
0.8127
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1199306
参考引用
The crystal structure and related material properties of CoH16C4S4(N4Cl)2 were obtained from the Materials Project database (MP-ID: mp-1199306, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_CoH16C4S4(N4Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.57929700
_cell_length_b 13.57929700
_cell_length_c 9.46317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH16C4S4(N4Cl)2
_chemical_formula_sum 'Co4 H64 C16 S16 N32 Cl8'
_cell_volume 1744.98343261
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.25000000 0.25000000 0.25000000 1.0
Co Co1 1 0.75000000 0.75000000 0.25000000 1.0
Co Co2 1 0.25000000 0.75000000 0.75000000 1.0
Co Co3 1 0.75000000 0.25000000 0.75000000 1.0
H H4 1 0.40071500 0.90327500 0.29830600 1.0
H H5 1 0.59928500 0.09672500 0.29830600 1.0
H H6 1 0.59672500 0.90071500 0.79830600 1.0
H H7 1 0.40327500 0.09928500 0.79830600 1.0
H H8 1 0.09928500 0.59672500 0.20169400 1.0
H H9 1 0.90071500 0.40327500 0.20169400 1.0
H H10 1 0.90327500 0.59928500 0.70169400 1.0
H H11 1 0.09672500 0.40071500 0.70169400 1.0
H H12 1 0.32870200 0.85265800 0.16232400 1.0
H H13 1 0.67129800 0.14734200 0.16232400 1.0
H H14 1 0.64734200 0.82870200 0.66232400 1.0
H H15 1 0.35265800 0.17129800 0.66232400 1.0
H H16 1 0.17129800 0.64734200 0.33767600 1.0
H H17 1 0.82870200 0.35265800 0.33767600 1.0
H H18 1 0.85265800 0.67129800 0.83767600 1.0
H H19 1 0.14734200 0.32870200 0.83767600 1.0
H H20 1 0.25073300 0.95175200 0.00387300 1.0
H H21 1 0.74926700 0.04824800 0.00387300 1.0
H H22 1 0.54824800 0.75073300 0.50387300 1.0
H H23 1 0.45175200 0.24926700 0.50387300 1.0
H H24 1 0.24926700 0.54824800 0.49612700 1.0
H H25 1 0.75073300 0.45175200 0.49612700 1.0
H H26 1 0.95175200 0.74926700 0.99612700 1.0
H H27 1 0.04824800 0.25073300 0.99612700 1.0
H H28 1 0.25066000 0.08050200 0.02625900 1.0
H H29 1 0.74934000 0.91949800 0.02625900 1.0
H H30 1 0.41949800 0.75066000 0.52625900 1.0
H H31 1 0.58050200 0.24934000 0.52625900 1.0
H H32 1 0.24934000 0.41949800 0.47374100 1.0
H H33 1 0.75066000 0.58050200 0.47374100 1.0
H H34 1 0.08050200 0.74934000 0.97374100 1.0
H H35 1 0.91949800 0.25066000 0.97374100 1.0
H H36 1 0.91454300 0.05993300 0.25411200 1.0
H H37 1 0.08545700 0.94006700 0.25411200 1.0
H H38 1 0.44006700 0.41454300 0.75411200 1.0
H H39 1 0.55993300 0.58545700 0.75411200 1.0
H H40 1 0.58545700 0.44006700 0.24588800 1.0
H H41 1 0.41454300 0.55993300 0.24588800 1.0
H H42 1 0.05993300 0.08545700 0.74588800 1.0
H H43 1 0.94006700 0.91454300 0.74588800 1.0
H H44 1 0.85732400 0.13802800 0.37695700 1.0
H H45 1 0.14267600 0.86197200 0.37695700 1.0
H H46 1 0.36197200 0.35732400 0.87695700 1.0
H H47 1 0.63802800 0.64267600 0.87695700 1.0
H H48 1 0.64267600 0.36197200 0.12304300 1.0
H H49 1 0.35732400 0.63802800 0.12304300 1.0
H H50 1 0.13802800 0.14267600 0.62304300 1.0
H H51 1 0.86197200 0.85732400 0.62304300 1.0
H H52 1 0.94601600 0.25395500 0.50255000 1.0
H H53 1 0.05398400 0.74604500 0.50255000 1.0
H H54 1 0.24604500 0.44601600 0.00255000 1.0
H H55 1 0.75395500 0.55398400 0.00255000 1.0
H H56 1 0.55398400 0.24604500 0.99745000 1.0
H H57 1 0.44601600 0.75395500 0.99745000 1.0
H H58 1 0.25395500 0.05398400 0.49745000 1.0
H H59 1 0.74604500 0.94601600 0.49745000 1.0
H H60 1 0.06504100 0.28246800 0.44537000 1.0
H H61 1 0.93495900 0.71753200 0.44537000 1.0
H H62 1 0.21753200 0.56504100 0.94537000 1.0
H H63 1 0.78246800 0.43495900 0.94537000 1.0
H H64 1 0.43495900 0.21753200 0.05463000 1.0
H H65 1 0.56504100 0.78246800 0.05463000 1.0
H H66 1 0.28246800 0.93495900 0.55463000 1.0
H H67 1 0.71753200 0.06504100 0.55463000 1.0
C C68 1 0.32649600 0.00368500 0.17701800 1.0
C C69 1 0.67350400 0.99631500 0.17701800 1.0
C C70 1 0.49631500 0.82649600 0.67701800 1.0
C C71 1 0.50368500 0.17350400 0.67701800 1.0
C C72 1 0.17350400 0.49631500 0.32298200 1.0
C C73 1 0.82649600 0.50368500 0.32298200 1.0
C C74 1 0.00368500 0.67350400 0.82298200 1.0
C C75 1 0.99631500 0.32649600 0.82298200 1.0
C C76 1 0.00261500 0.16862000 0.33899200 1.0
C C77 1 0.99738500 0.83138000 0.33899200 1.0
C C78 1 0.33138000 0.50261500 0.83899200 1.0
C C79 1 0.66862000 0.49738500 0.83899200 1.0
C C80 1 0.49738500 0.33138000 0.16100800 1.0
C C81 1 0.50261500 0.66862000 0.16100800 1.0
C C82 1 0.16862000 0.99738500 0.66100800 1.0
C C83 1 0.83138000 0.00261500 0.66100800 1.0
S S84 1 0.36127100 0.10443000 0.27543400 1.0
S S85 1 0.63872900 0.89557000 0.27543400 1.0
S S86 1 0.39557000 0.86127100 0.77543400 1.0
S S87 1 0.60443000 0.13872900 0.77543400 1.0
S S88 1 0.13872900 0.39557000 0.22456600 1.0
S S89 1 0.86127100 0.60443000 0.22456600 1.0
S S90 1 0.10443000 0.63872900 0.72456600 1.0
S S91 1 0.89557000 0.36127100 0.72456600 1.0
S S92 1 0.10239300 0.14266600 0.23330900 1.0
S S93 1 0.89760700 0.85733400 0.23330900 1.0
S S94 1 0.35733400 0.60239300 0.73330900 1.0
S S95 1 0.64266600 0.39760700 0.73330900 1.0
S S96 1 0.39760700 0.35733400 0.26669100 1.0
S S97 1 0.60239300 0.64266600 0.26669100 1.0
S S98 1 0.14266600 0.89760700 0.76669100 1.0
S S99 1 0.85733400 0.10239300 0.76669100 1.0
N N100 1 0.35325700 0.91286400 0.21707900 1.0
N N101 1 0.64674300 0.08713600 0.21707900 1.0
N N102 1 0.58713600 0.85325700 0.71707900 1.0
N N103 1 0.41286400 0.14674300 0.71707900 1.0
N N104 1 0.14674300 0.58713600 0.28292100 1.0
N N105 1 0.85325700 0.41286400 0.28292100 1.0
N N106 1 0.91286400 0.64674300 0.78292100 1.0
N N107 1 0.08713600 0.35325700 0.78292100 1.0
N N108 1 0.27147100 0.01216700 0.06034000 1.0
N N109 1 0.72852900 0.98783300 0.06034000 1.0
N N110 1 0.48783300 0.77147100 0.56034000 1.0
N N111 1 0.51216700 0.22852900 0.56034000 1.0
N N112 1 0.22852900 0.48783300 0.43966000 1.0
N N113 1 0.77147100 0.51216700 0.43966000 1.0
N N114 1 0.01216700 0.72852900 0.93966000 1.0
N N115 1 0.98783300 0.27147100 0.93966000 1.0
N N116 1 0.91909800 0.11718400 0.32297300 1.0
N N117 1 0.08090200 0.88281600 0.32297300 1.0
N N118 1 0.38281600 0.41909800 0.82297300 1.0
N N119 1 0.61718400 0.58090200 0.82297300 1.0
N N120 1 0.58090200 0.38281600 0.17702700 1.0
N N121 1 0.41909800 0.61718400 0.17702700 1.0
N N122 1 0.11718400 0.08090200 0.67702700 1.0
N N123 1 0.88281600 0.91909800 0.67702700 1.0
N N124 1 0.00436700 0.23915000 0.43762100 1.0
N N125 1 0.99563300 0.76085000 0.43762100 1.0
N N126 1 0.26085000 0.50436700 0.93762100 1.0
N N127 1 0.73915000 0.49563300 0.93762100 1.0
N N128 1 0.49563300 0.26085000 0.06237900 1.0
N N129 1 0.50436700 0.73915000 0.06237900 1.0
N N130 1 0.23915000 0.99563300 0.56237900 1.0
N N131 1 0.76085000 0.00436700 0.56237900 1.0
Cl Cl132 1 0.25111500 0.24109800 0.98143400 1.0
Cl Cl133 1 0.74888500 0.75890200 0.98143400 1.0
Cl Cl134 1 0.25890200 0.75111500 0.48143400 1.0
Cl Cl135 1 0.74109800 0.24888500 0.48143400 1.0
Cl Cl136 1 0.24888500 0.25890200 0.51856600 1.0
Cl Cl137 1 0.75111500 0.74109800 0.51856600 1.0
Cl Cl138 1 0.24109800 0.74888500 0.01856600 1.0
Cl Cl139 1 0.75890200 0.25111500 0.01856600 1.0
