CeS4(N2O9)2
高熵材料 HEAMP-ID: mp-728267 · 空间群: P2_1/c (#14)
基础信息
化学式
CeS4(N2O9)2
MP-ID
mp-728267
元素数
4
位点数
108
密度
2.1369
g/cm³
体积
1,903.52
ų
晶胞参数 a
11.5215
Å
晶胞参数 b
12.7778
Å
晶胞参数 c
13.9379
Å
α 角
68.08
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 7.46 | 11.8537 | 2.1 | (0,1,0) |
| 10.28 | 8.6019 | 95.0 | (1,0,1) |
| 10.71 | 8.2619 | 21.9 | (1,1,0) |
| 11.11 | 7.9658 | 100.0 | (1,1,1) |
| 12.92 | 6.8521 | 26.7 | (0,1,2) |
| 14.14 | 6.2618 | 18.3 | (1,1,-1) |
| 14.95 | 5.9269 | 28.6 | (0,2,0) |
| 15.38 | 5.7607 | 30.6 | (2,0,0) |
| 15.72 | 5.6380 | 15.7 | (1,0,2) |
| 16.08 | 5.5128 | 2.9 | (0,2,2) |
| 17.11 | 5.1813 | 1.6 | (2,1,0) |
| 17.37 | 5.1058 | 2.6 | (2,1,1) |
| 17.84 | 4.9729 | 4.2 | (1,2,2) |
| 17.91 | 4.9515 | 13.4 | (0,1,-2) |
| 19.47 | 4.5594 | 3.9 | (2,1,-1) |
| 20.14 | 4.4095 | 1.9 | (2,1,2) |
| 20.61 | 4.3086 | 14.7 | (1,1,3) |
| 20.80 | 4.2703 | 2.8 | (2,2,1) |
| 21.51 | 4.1309 | 7.5 | (2,2,0) |
| 21.54 | 4.1259 | 1.2 | (0,3,2) |
| 22.02 | 4.0368 | 1.4 | (1,0,3) |
| 22.31 | 3.9857 | 16.7 | (1,3,1) |
| 22.32 | 3.9829 | 1.1 | (2,2,2) |
| 22.50 | 3.9513 | 4.7 | (0,3,0) |
能量属性
形成能/原子
-0.31432
eV/atom
能量/原子
-5.68110
eV/atom
凸包距离
1.2960
eV/atom
未修正能量
-5.5738
eV/atom
体积/原子
17.63
ų
c/a 比
1.2097
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
33.8208
μB
磁有序
FiM
磁性位点数
48
磁化强度/体积
0.017770
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 · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
间隙分数
0.148
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9582
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9662
J/mol·K
Ω 参数
0.2658
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
36.419%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5082
越小混合越稳定
VEC
4.407
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.285
kJ/mol 且负值为放热混合
熵归一化
0.6912
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-728267
参考引用
The crystal structure and related material properties of CeS4(N2O9)2 were obtained from the Materials Project database (MP-ID: mp-728267, 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_CeS4(N2O9)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52144800
_cell_length_b 12.77784300
_cell_length_c 13.93786187
_cell_angle_alpha 68.07584802
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS4(N2O9)2
_chemical_formula_sum 'Ce4 S16 N16 O72'
_cell_volume 1903.52448656
_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
Ce Ce0 1 0.55057000 0.71236500 0.38023000 1.0
Ce Ce1 1 0.05057000 0.28763500 0.11977000 1.0
Ce Ce2 1 0.44943000 0.28763500 0.61977000 1.0
Ce Ce3 1 0.94943000 0.71236500 0.88023000 1.0
S S4 1 0.78612000 0.81695800 0.40134400 1.0
S S5 1 0.28612000 0.18304200 0.09865600 1.0
S S6 1 0.21388000 0.18304200 0.59865600 1.0
S S7 1 0.71388000 0.81695800 0.90134400 1.0
S S8 1 0.49278500 0.71157900 0.16350600 1.0
S S9 1 0.99278500 0.28842100 0.33649400 1.0
S S10 1 0.50721500 0.28842100 0.83649400 1.0
S S11 1 0.00721500 0.71157900 0.66350600 1.0
S S12 1 0.40382300 0.58542400 0.57355100 1.0
S S13 1 0.90382300 0.41457600 0.92644900 1.0
S S14 1 0.59617700 0.41457600 0.42644900 1.0
S S15 1 0.09617700 0.58542400 0.07355100 1.0
S S16 1 0.43458200 0.92705900 0.38190600 1.0
S S17 1 0.93458200 0.07294100 0.11809400 1.0
S S18 1 0.56541800 0.07294100 0.61809400 1.0
S S19 1 0.06541800 0.92705900 0.88190600 1.0
N N20 1 0.13707300 0.72597900 0.37572400 1.0
N N21 1 0.63707300 0.27402100 0.12427600 1.0
N N22 1 0.86292700 0.27402100 0.62427600 1.0
N N23 1 0.36292700 0.72597900 0.87572400 1.0
N N24 1 0.72252700 0.49843000 0.15396000 1.0
N N25 1 0.22252700 0.50157000 0.34604000 1.0
N N26 1 0.27747300 0.50157000 0.84604000 1.0
N N27 1 0.77747300 0.49843000 0.65396000 1.0
N N28 1 0.06987700 0.98104600 0.38329100 1.0
N N29 1 0.56987700 0.01895400 0.11670900 1.0
N N30 1 0.93012300 0.01895400 0.61670900 1.0
N N31 1 0.43012300 0.98104600 0.88329100 1.0
N N32 1 0.72612600 0.13851600 0.35322500 1.0
N N33 1 0.22612600 0.86148400 0.14677500 1.0
N N34 1 0.27387400 0.86148400 0.64677500 1.0
N N35 1 0.77387400 0.13851600 0.85322500 1.0
O O36 1 0.80781700 0.89673500 0.45262800 1.0
O O37 1 0.30781700 0.10326500 0.04737200 1.0
O O38 1 0.19218300 0.10326500 0.54737200 1.0
O O39 1 0.69218300 0.89673500 0.95262800 1.0
O O40 1 0.89828100 0.79604100 0.36206800 1.0
O O41 1 0.39828100 0.20395900 0.13793200 1.0
O O42 1 0.10171900 0.20395900 0.63793200 1.0
O O43 1 0.60171900 0.79604100 0.86206800 1.0
O O44 1 0.69837300 0.86138300 0.31519200 1.0
O O45 1 0.19837300 0.13861700 0.18480800 1.0
O O46 1 0.30162700 0.13861700 0.68480800 1.0
O O47 1 0.80162700 0.86138300 0.81519200 1.0
O O48 1 0.73210600 0.70883700 0.47347600 1.0
O O49 1 0.23210600 0.29116300 0.02652400 1.0
O O50 1 0.26789400 0.29116300 0.52652400 1.0
O O51 1 0.76789400 0.70883700 0.97347600 1.0
O O52 1 0.60196900 0.75061500 0.19868100 1.0
O O53 1 0.10196900 0.24938500 0.30131900 1.0
O O54 1 0.39803100 0.24938500 0.80131900 1.0
O O55 1 0.89803100 0.75061500 0.69868100 1.0
O O56 1 0.51666200 0.63087600 0.11316300 1.0
O O57 1 0.01666200 0.36912400 0.38683700 1.0
O O58 1 0.48333800 0.36912400 0.88683700 1.0
O O59 1 0.98333800 0.63087600 0.61316300 1.0
O O60 1 0.43004800 0.80557100 0.08234100 1.0
O O61 1 0.93004800 0.19442900 0.41765900 1.0
O O62 1 0.56995200 0.19442900 0.91765900 1.0
O O63 1 0.06995200 0.80557100 0.58234100 1.0
O O64 1 0.42022300 0.66415600 0.25913400 1.0
O O65 1 0.92022300 0.33584400 0.24086600 1.0
O O66 1 0.57977700 0.33584400 0.74086600 1.0
O O67 1 0.07977700 0.66415600 0.75913400 1.0
O O68 1 0.37785400 0.46096700 0.60968200 1.0
O O69 1 0.87785400 0.53903300 0.89031800 1.0
O O70 1 0.62214600 0.53903300 0.39031800 1.0
O O71 1 0.12214600 0.46096700 0.10968200 1.0
O O72 1 0.36579900 0.64040100 0.46217500 1.0
O O73 1 0.86579900 0.35959900 0.03782500 1.0
O O74 1 0.63420100 0.35959900 0.53782500 1.0
O O75 1 0.13420100 0.64040100 0.96217500 1.0
O O76 1 0.53336800 0.60067600 0.56782400 1.0
O O77 1 0.03336800 0.39932400 0.93217600 1.0
O O78 1 0.46663200 0.39932400 0.43217600 1.0
O O79 1 0.96663200 0.60067600 0.06782400 1.0
O O80 1 0.34678100 0.63230200 0.64147800 1.0
O O81 1 0.84678100 0.36769800 0.85852200 1.0
O O82 1 0.65321900 0.36769800 0.35852200 1.0
O O83 1 0.15321900 0.63230200 0.14147800 1.0
O O84 1 0.43039300 0.87840600 0.29905200 1.0
O O85 1 0.93039300 0.12159400 0.20094800 1.0
O O86 1 0.56960700 0.12159400 0.70094800 1.0
O O87 1 0.06960700 0.87840600 0.79905200 1.0
O O88 1 0.31834500 0.94417400 0.41705900 1.0
O O89 1 0.81834500 0.05582600 0.08294100 1.0
O O90 1 0.68165500 0.05582600 0.58294100 1.0
O O91 1 0.18165500 0.94417400 0.91705900 1.0
O O92 1 0.50538800 0.84299900 0.46673600 1.0
O O93 1 0.00538800 0.15700100 0.03326400 1.0
O O94 1 0.49461200 0.15700100 0.53326400 1.0
O O95 1 0.99461200 0.84299900 0.96673600 1.0
O O96 1 0.48876600 0.04012700 0.34421200 1.0
O O97 1 0.98876600 0.95987300 0.15578800 1.0
O O98 1 0.51123400 0.95987300 0.65578800 1.0
O O99 1 0.01123400 0.04012700 0.84421200 1.0
O O100 1 0.38778200 0.29486400 0.29278000 1.0
O O101 1 0.88778200 0.70513600 0.20722000 1.0
O O102 1 0.61221800 0.70513600 0.70722000 1.0
O O103 1 0.11221800 0.29486400 0.79278000 1.0
O O104 1 0.37801500 0.38573800 0.22237200 1.0
O O105 1 0.87801500 0.61426200 0.27762800 1.0
O O106 1 0.62198500 0.61426200 0.77762800 1.0
O O107 1 0.12198500 0.38573800 0.72237200 1.0
