BaZnC4S4N4O7
高熵材料 HEAMP-ID: mp-740871 · 空间群: I-4 (#82)
基础信息
化学式
BaZnC4S4N4O7
MP-ID
mp-740871
元素数
6
位点数
84
密度
2.1299
g/cm³
体积
1,706.02
ų
晶胞参数 a
13.5814
Å
晶胞参数 b
13.5814
Å
晶胞参数 c
13.5814
Å
α 角
99.62
°
β 角
99.62
°
γ 角
131.74
°
空间群
I-4
点群
-4
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 7.13 | 12.3945 | 2.0 | (0,0,1) |
| 9.43 | 9.3810 | 1.8 | (1,0,0) |
| 10.09 | 8.7642 | 19.6 | (1,-1,1) |
| 13.83 | 6.4042 | 10.4 | (1,0,1) |
| 14.29 | 6.1973 | 100.0 | (0,0,2) |
| 15.96 | 5.5526 | 12.1 | (1,1,-1) |
| 15.99 | 5.5430 | 2.1 | (1,-1,2) |
| 17.15 | 5.1708 | 1.6 | (2,-1,1) |
| 17.50 | 5.0673 | 4.8 | (1,1,0) |
| 18.92 | 4.6905 | 33.3 | (2,0,0) |
| 19.94 | 4.4535 | 25.9 | (1,0,2) |
| 20.26 | 4.3821 | 46.4 | (2,-2,2) |
| 21.49 | 4.1355 | 39.3 | (1,1,1) |
| 21.51 | 4.1315 | 1.4 | (0,0,3) |
| 22.39 | 3.9703 | 25.2 | (2,-1,2) |
| 22.67 | 3.9229 | 85.7 | (2,0,1) |
| 22.69 | 3.9195 | 12.5 | (1,-1,3) |
| 25.90 | 3.4399 | 7.8 | (3,-1,1) |
| 25.92 | 3.4376 | 6.0 | (2,-2,3) |
| 26.63 | 3.3473 | 8.1 | (2,1,0) |
| 26.67 | 3.3431 | 25.5 | (1,0,3) |
| 26.90 | 3.3146 | 39.1 | (1,1,2) |
| 27.86 | 3.2021 | 54.3 | (2,0,2) |
| 28.58 | 3.1236 | 15.4 | (2,-1,3) |
能量属性
形成能/原子
-0.18042
eV/atom
能量/原子
-6.11571
eV/atom
凸包距离
1.1271
eV/atom
未修正能量
-6.0620
eV/atom
体积/原子
20.31
ų
c/a 比
1.0000
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
4.3118
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.002530
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
O · 0.333
元素家族
Metalloid-Nonmetal
溶质分数
0.667
间隙分数
0.381
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.6037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
13.3333
J/mol·K
Ω 参数
36.7694
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.006%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6362
越小混合越稳定
VEC
4.857
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.331
kJ/mol 且负值为放热混合
熵归一化
0.8951
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-740871
参考引用
The crystal structure and related material properties of BaZnC4S4N4O7 were obtained from the Materials Project database (MP-ID: mp-740871, 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
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原始 CIF 数据
# generated using pymatgen
data_BaZnC4S4N4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.58142767
_cell_length_b 13.58142767
_cell_length_c 13.58142767
_cell_angle_alpha 99.62202408
_cell_angle_beta 99.62202408
_cell_angle_gamma 131.73639634
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnC4S4N4O7
_chemical_formula_sum 'Ba4 Zn4 C16 S16 N16 O28'
_cell_volume 1706.02148817
_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
Ba Ba0 1 0.70086600 0.70042300 0.46307400 1.0
Ba Ba1 1 0.23734900 0.23779200 0.53692600 1.0
Ba Ba2 1 0.76220800 0.29913400 0.99955700 1.0
Ba Ba3 1 0.29957700 0.76265100 0.00044300 1.0
Zn Zn4 1 0.26137500 0.26137500 0.00000000 1.0
Zn Zn5 1 0.73862500 0.73862500 0.00000000 1.0
Zn Zn6 1 0.49604500 0.99604500 0.50000000 1.0
Zn Zn7 1 0.00395500 0.50395500 0.50000000 1.0
C C8 1 0.56699900 0.47504400 0.16427400 1.0
C C9 1 0.31077000 0.40272500 0.83572600 1.0
C C10 1 0.59727500 0.43300100 0.90804500 1.0
C C11 1 0.52495600 0.68923000 0.09195500 1.0
C C12 1 0.31742700 0.70391900 0.65407400 1.0
C C13 1 0.04984500 0.66335300 0.34592600 1.0
C C14 1 0.33664700 0.68257300 0.38649200 1.0
C C15 1 0.29608100 0.95015500 0.61350800 1.0
C C16 1 0.81326000 0.90787500 0.84461600 1.0
C C17 1 0.06325900 0.96864400 0.15538400 1.0
C C18 1 0.03135600 0.18674000 0.09461500 1.0
C C19 1 0.09212500 0.93674100 0.90538500 1.0
C C20 1 0.82130700 0.17093000 0.61054100 1.0
C C21 1 0.56038900 0.21076600 0.38945900 1.0
C C22 1 0.78923400 0.17869300 0.34962300 1.0
C C23 1 0.82907000 0.43961100 0.65037700 1.0
S S24 1 0.50261300 0.26547800 0.87374700 1.0
S S25 1 0.39173100 0.62886600 0.12625300 1.0
S S26 1 0.37113400 0.49738700 0.76286500 1.0
S S27 1 0.73452200 0.60826900 0.23713500 1.0
S S28 1 0.27032300 0.47266900 0.35249000 1.0
S S29 1 0.12017900 0.91783300 0.64751000 1.0
S S30 1 0.08216700 0.72967700 0.20234600 1.0
S S31 1 0.52733100 0.87982100 0.79765400 1.0
S S32 1 0.02810100 0.77621800 0.89840600 1.0
S S33 1 0.87781200 0.12969500 0.10159400 1.0
S S34 1 0.87030500 0.97189900 0.74811700 1.0
S S35 1 0.22378200 0.12218800 0.25188300 1.0
S S36 1 0.60639400 0.33868000 0.34024900 1.0
S S37 1 0.99843100 0.26614500 0.65975100 1.0
S S38 1 0.73385500 0.39360600 0.73228600 1.0
S S39 1 0.66132000 0.00156900 0.26771400 1.0
N N40 1 0.44408900 0.37473100 0.11050600 1.0
N N41 1 0.26422400 0.33358300 0.88949400 1.0
N N42 1 0.66641700 0.55591100 0.93064200 1.0
N N43 1 0.62526900 0.73577600 0.06935800 1.0
N N44 1 0.02026600 0.60140100 0.40371300 1.0
N N45 1 0.19768900 0.61655400 0.59628700 1.0
N N46 1 0.38344600 0.97973400 0.58113500 1.0
N N47 1 0.39859900 0.80231100 0.41886500 1.0
N N48 1 0.94384600 0.87009000 0.09720700 1.0
N N49 1 0.77288400 0.84663900 0.90279300 1.0
N N50 1 0.15336100 0.05615400 0.92624400 1.0
N N51 1 0.12991000 0.22711600 0.07375600 1.0
N N52 1 0.70174700 0.11128400 0.58177900 1.0
N N53 1 0.52950500 0.11996900 0.41822100 1.0
N N54 1 0.88003100 0.29825300 0.40953600 1.0
N N55 1 0.88871600 0.47049500 0.59046400 1.0
O O56 1 0.38303600 0.19879100 0.51800200 1.0
O O57 1 0.68078900 0.86503400 0.48199800 1.0
O O58 1 0.13496600 0.61696400 0.81575500 1.0
O O59 1 0.80120900 0.31921100 0.18424500 1.0
O O60 1 0.16813400 0.04935000 0.63889000 1.0
O O61 1 0.41046000 0.52924400 0.36111000 1.0
O O62 1 0.47075600 0.83186600 0.88121600 1.0
O O63 1 0.95065000 0.58954000 0.11878400 1.0
O O64 1 0.57780600 0.54337000 0.66485100 1.0
O O65 1 0.87851900 0.91295500 0.33514900 1.0
O O66 1 0.08704500 0.42219400 0.96556400 1.0
O O67 1 0.45663000 0.12148100 0.03443600 1.0
O O68 1 0.01236200 0.17714700 0.59243500 1.0
O O69 1 0.58471200 0.41992700 0.40756500 1.0
O O70 1 0.58007300 0.98763800 0.16478500 1.0
O O71 1 0.82285300 0.41528800 0.83521500 1.0
O O72 1 0.86142300 0.86088700 0.68249700 1.0
O O73 1 0.17839000 0.17892600 0.31750300 1.0
O O74 1 0.82107400 0.13857700 0.99946400 1.0
O O75 1 0.13911300 0.82161000 0.00053600 1.0
O O76 1 0.99234200 0.78778400 0.55457100 1.0
O O77 1 0.23321400 0.43777200 0.44542900 1.0
O O78 1 0.56222800 0.00765800 0.79544200 1.0
O O79 1 0.21221600 0.76678600 0.20455800 1.0
O O80 1 0.97063600 0.94012700 0.40968900 1.0
O O81 1 0.53043900 0.56094800 0.59031100 1.0
O O82 1 0.43905200 0.02936400 0.96949100 1.0
O O83 1 0.05987300 0.46956100 0.03050900 1.0
