CeNi2N17O24
高熵材料 HEAMP-ID: mp-1196766 · 空间群: Pn-3 (#201)
基础信息
化学式
CeNi2N17O24
MP-ID
mp-1196766
元素数
4
位点数
88
密度
2.7065
g/cm³
体积
1,079.33
ų
晶胞参数 a
10.2577
Å
晶胞参数 b
10.2577
Å
晶胞参数 c
10.2577
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pn-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 12.20 | 7.2533 | 100.0 | (1,1,0) |
| 14.96 | 5.9223 | 35.6 | (1,1,1) |
| 17.29 | 5.1289 | 7.5 | (2,0,0) |
| 21.22 | 4.1877 | 41.2 | (2,1,1) |
| 24.55 | 3.6267 | 25.1 | (2,2,0) |
| 27.50 | 3.2438 | 11.9 | (3,1,0) |
| 28.87 | 3.0928 | 13.3 | (3,1,1) |
| 30.18 | 2.9612 | 24.1 | (2,2,2) |
| 32.66 | 2.7415 | 18.0 | (3,2,1) |
| 34.99 | 2.5644 | 61.3 | (4,0,0) |
| 37.19 | 2.4178 | 14.9 | (3,3,0) |
| 38.25 | 2.3533 | 1.3 | (3,3,1) |
| 39.28 | 2.2937 | 25.7 | (4,2,0) |
| 41.28 | 2.1870 | 12.2 | (3,3,2) |
| 43.21 | 2.0939 | 53.0 | (4,2,2) |
| 45.07 | 2.0117 | 18.8 | (5,1,0) |
| 45.97 | 1.9741 | 8.0 | (5,1,1) |
| 48.62 | 1.8728 | 12.2 | (5,2,1) |
| 50.32 | 1.8133 | 12.2 | (4,4,0) |
| 51.98 | 1.7592 | 12.0 | (5,3,0) |
| 52.80 | 1.7339 | 6.9 | (5,3,1) |
| 55.20 | 1.6640 | 8.8 | (5,3,2) |
| 56.76 | 1.6219 | 11.9 | (6,2,0) |
| 58.30 | 1.5828 | 5.0 | (5,4,1) |
能量属性
形成能/原子
-0.05051
eV/atom
能量/原子
-6.36866
eV/atom
凸包距离
0.8239
eV/atom
未修正能量
-5.8784
eV/atom
体积/原子
12.27
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
28.5807
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.026480
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 · 0.545
元素家族
Metalloid-Nonmetal
溶质分数
0.455
间隙分数
0.386
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9245
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6867
J/mol·K
Ω 参数
0.2236
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
31.095%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4625
越小混合越稳定
VEC
4.636
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.401
kJ/mol 且负值为放热混合
熵归一化
0.6669
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-1196766
参考引用
The crystal structure and related material properties of CeNi2N17O24 were obtained from the Materials Project database (MP-ID: mp-1196766, 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_CeNi2N17O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25773665
_cell_length_b 10.25773665
_cell_length_c 10.25773665
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNi2N17O24
_chemical_formula_sum 'Ce2 Ni4 N34 O48'
_cell_volume 1079.33096140
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.50000000 1.0
Ce Ce1 1 -0.00000000 0.00000000 -0.00000000 1.0
Ni Ni2 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni3 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.25000000 0.25000000 0.25000000 1.0
N N6 1 0.25727431 0.54891638 0.74809751 1.0
N N7 1 0.74272569 0.54891638 0.25190249 1.0
N N8 1 0.74272569 0.45108362 0.74809751 1.0
N N9 1 0.25727431 0.45108362 0.25190249 1.0
N N10 1 0.74809751 0.25727431 0.54891638 1.0
N N11 1 0.25190249 0.74272569 0.54891638 1.0
N N12 1 0.74809751 0.74272569 0.45108362 1.0
N N13 1 0.25190249 0.25727431 0.45108362 1.0
N N14 1 0.54891638 0.74809751 0.25727431 1.0
N N15 1 0.54891638 0.25190249 0.74272569 1.0
N N16 1 0.45108362 0.74809751 0.74272569 1.0
N N17 1 0.45108362 0.25190249 0.25727431 1.0
N N18 1 0.24272569 0.95108362 0.75190249 1.0
N N19 1 0.75727431 0.95108362 0.24809751 1.0
N N20 1 0.75727431 0.04891638 0.75190249 1.0
N N21 1 0.24272569 0.04891638 0.24809751 1.0
N N22 1 0.75190249 0.24272569 0.95108362 1.0
N N23 1 0.24809751 0.75727431 0.95108362 1.0
N N24 1 0.75190249 0.75727431 0.04891638 1.0
N N25 1 0.24809751 0.24272569 0.04891638 1.0
N N26 1 0.95108362 0.75190249 0.24272569 1.0
N N27 1 0.95108362 0.24809751 0.75727431 1.0
N N28 1 0.04891638 0.75190249 0.75727431 1.0
N N29 1 0.04891638 0.24809751 0.24272569 1.0
N N30 1 0.75000000 0.25000000 0.25000000 1.0
N N31 1 0.25000000 0.25000000 0.75000000 1.0
N N32 1 0.25000000 0.75000000 0.25000000 1.0
N N33 1 0.75000000 0.75000000 0.75000000 1.0
N N34 1 -0.00000000 0.50000000 -0.00000000 1.0
N N35 1 -0.00000000 0.00000000 0.50000000 1.0
N N36 1 0.50000000 0.00000000 -0.00000000 1.0
N N37 1 0.50000000 0.00000000 0.50000000 1.0
N N38 1 0.50000000 0.50000000 -0.00000000 1.0
N N39 1 -0.00000000 0.50000000 0.50000000 1.0
O O40 1 0.27945782 0.49369361 0.64022286 1.0
O O41 1 0.72054218 0.49369361 0.35977714 1.0
O O42 1 0.72054218 0.50630639 0.64022286 1.0
O O43 1 0.27945782 0.50630639 0.35977714 1.0
O O44 1 0.64022286 0.27945782 0.49369361 1.0
O O45 1 0.35977714 0.72054218 0.49369361 1.0
O O46 1 0.64022286 0.72054218 0.50630639 1.0
O O47 1 0.35977714 0.27945782 0.50630639 1.0
O O48 1 0.49369361 0.64022286 0.27945782 1.0
O O49 1 0.49369361 0.35977714 0.72054218 1.0
O O50 1 0.50630639 0.64022286 0.72054218 1.0
O O51 1 0.50630639 0.35977714 0.27945782 1.0
O O52 1 0.22054218 0.00630639 0.85977714 1.0
O O53 1 0.77945782 0.00630639 0.14022286 1.0
O O54 1 0.77945782 0.99369361 0.85977714 1.0
O O55 1 0.22054218 0.99369361 0.14022286 1.0
O O56 1 0.85977714 0.22054218 0.00630639 1.0
O O57 1 0.14022286 0.77945782 0.00630639 1.0
O O58 1 0.85977714 0.77945782 0.99369361 1.0
O O59 1 0.14022286 0.22054218 0.99369361 1.0
O O60 1 0.00630639 0.85977714 0.22054218 1.0
O O61 1 0.00630639 0.14022286 0.77945782 1.0
O O62 1 0.99369361 0.85977714 0.77945782 1.0
O O63 1 0.99369361 0.14022286 0.22054218 1.0
O O64 1 0.24123960 0.48799129 0.84881143 1.0
O O65 1 0.75876040 0.48799129 0.15118857 1.0
O O66 1 0.75876040 0.51200871 0.84881143 1.0
O O67 1 0.24123960 0.51200871 0.15118857 1.0
O O68 1 0.84881143 0.24123960 0.48799129 1.0
O O69 1 0.15118857 0.75876040 0.48799129 1.0
O O70 1 0.84881143 0.75876040 0.51200871 1.0
O O71 1 0.15118857 0.24123960 0.51200871 1.0
O O72 1 0.48799129 0.84881143 0.24123960 1.0
O O73 1 0.48799129 0.15118857 0.75876040 1.0
O O74 1 0.51200871 0.84881143 0.75876040 1.0
O O75 1 0.51200871 0.15118857 0.24123960 1.0
O O76 1 0.25876040 0.01200871 0.65118857 1.0
O O77 1 0.74123960 0.01200871 0.34881143 1.0
O O78 1 0.74123960 0.98799129 0.65118857 1.0
O O79 1 0.25876040 0.98799129 0.34881143 1.0
O O80 1 0.65118857 0.25876040 0.01200871 1.0
O O81 1 0.34881143 0.74123960 0.01200871 1.0
O O82 1 0.65118857 0.74123960 0.98799129 1.0
O O83 1 0.34881143 0.25876040 0.98799129 1.0
O O84 1 0.01200871 0.65118857 0.25876040 1.0
O O85 1 0.01200871 0.34881143 0.74123960 1.0
O O86 1 0.98799129 0.65118857 0.74123960 1.0
O O87 1 0.98799129 0.34881143 0.25876040 1.0
