基础信息
化学式
Ce15B8N25
MP-ID
mp-683987
元素数
3
位点数
96
密度
6.5571
g/cm³
体积
1,285.66
ų
晶胞参数 a
11.0493
Å
晶胞参数 b
11.0493
Å
晶胞参数 c
11.0493
Å
α 角
79.23
°
β 角
79.23
°
γ 角
79.23
°
空间群
R-3c
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 16.54 | 5.3597 | 2.3 | (2,0,0) |
| 17.40 | 5.0953 | 3.1 | (2,1,1) |
| 20.82 | 4.2657 | 3.4 | (2,1,-1) |
| 21.52 | 4.1288 | 8.9 | (2,2,0) |
| 25.28 | 3.5228 | 46.2 | (2,0,-2) |
| 26.64 | 3.3467 | 14.7 | (2,1,-2) |
| 27.00 | 3.3023 | 50.3 | (3,2,1) |
| 27.53 | 3.2402 | 23.5 | (3,0,-1) |
| 27.74 | 3.2158 | 100.0 | (3,2,0) |
| 28.00 | 3.1868 | 7.8 | (3,1,-1) |
| 30.86 | 2.8977 | 3.6 | (3,2,-1) |
| 32.22 | 2.7781 | 85.1 | (3,0,-2) |
| 32.22 | 2.7781 | 42.6 | (2,0,-3) |
| 32.53 | 2.7525 | 47.8 | (4,1,1) |
| 32.77 | 2.7326 | 5.8 | (3,3,2) |
| 32.98 | 2.7163 | 3.3 | (3,1,-2) |
| 33.16 | 2.7018 | 29.2 | (4,1,0) |
| 33.44 | 2.6799 | 31.6 | (4,0,0) |
| 34.07 | 2.6316 | 12.8 | (4,2,1) |
| 35.00 | 2.5638 | 1.4 | (4,2,0) |
| 35.79 | 2.5086 | 2.0 | (4,0,-1) |
| 37.54 | 2.3958 | 2.7 | (4,3,1) |
| 37.88 | 2.3751 | 7.2 | (4,2,-1) |
| 38.31 | 2.3496 | 3.4 | (4,3,2) |
能量属性
形成能/原子
-1.11226
eV/atom
能量/原子
-8.42364
eV/atom
凸包距离
0.4830
eV/atom
未修正能量
-8.2356
eV/atom
体积/原子
13.39
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
14.9122
μB
磁有序
FM
磁性位点数
30
磁化强度/体积
0.011600
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
N · 0.521
元素家族
Metalloid-Nonmetal
溶质分数
0.479
间隙分数
0.688
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0019
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3295
J/mol·K
Ω 参数
0.0699
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
44.325%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8549
越小混合越稳定
VEC
4.042
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-90.399
kJ/mol 且负值为放热混合
熵归一化
0.9119
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-683987
参考引用
The crystal structure and related material properties of Ce15B8N25 were obtained from the Materials Project database (MP-ID: mp-683987, 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_Ce15B8N25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04927751
_cell_length_b 11.04927751
_cell_length_c 11.04927696
_cell_angle_alpha 79.23291852
_cell_angle_beta 79.23291852
_cell_angle_gamma 79.23291915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce15B8N25
_chemical_formula_sum 'Ce30 B16 N50'
_cell_volume 1285.65797018
_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 0.69988400 0.58480500 0.40607000 1.0
Ce Ce1 1 0.85001300 0.09860900 0.57260800 1.0
Ce Ce2 1 0.09393000 0.91519500 0.80011600 1.0
Ce Ce3 1 0.41519500 0.59393000 0.30011600 1.0
Ce Ce4 1 0.35001300 0.07260800 0.59860900 1.0
Ce Ce5 1 0.59393000 0.30011600 0.41519500 1.0
Ce Ce6 1 0.89392300 0.75000000 0.60607700 1.0
Ce Ce7 1 0.59860900 0.35001300 0.07260800 1.0
Ce Ce8 1 0.58480500 0.40607000 0.69988400 1.0
Ce Ce9 1 0.75000000 0.60607700 0.89392300 1.0
Ce Ce10 1 0.30011600 0.41519500 0.59393000 1.0
Ce Ce11 1 0.40139100 0.64998700 0.92739200 1.0
Ce Ce12 1 0.25000000 0.39392300 0.10607700 1.0
Ce Ce13 1 0.39392300 0.10607700 0.25000000 1.0
Ce Ce14 1 0.42739200 0.14998700 0.90139100 1.0
Ce Ce15 1 0.64998700 0.92739200 0.40139100 1.0
Ce Ce16 1 0.60607700 0.89392300 0.75000000 1.0
Ce Ce17 1 0.57260800 0.85001300 0.09860900 1.0
Ce Ce18 1 0.92739200 0.40139100 0.64998700 1.0
Ce Ce19 1 0.90607000 0.08480500 0.19988400 1.0
Ce Ce20 1 0.80011600 0.09393000 0.91519500 1.0
Ce Ce21 1 0.08480500 0.19988400 0.90607000 1.0
Ce Ce22 1 0.19988400 0.90607000 0.08480500 1.0
Ce Ce23 1 0.10607700 0.25000000 0.39392300 1.0
Ce Ce24 1 0.90139100 0.42739200 0.14998700 1.0
Ce Ce25 1 0.40607000 0.69988400 0.58480500 1.0
Ce Ce26 1 0.07260800 0.59860900 0.35001300 1.0
Ce Ce27 1 0.14998700 0.90139100 0.42739200 1.0
Ce Ce28 1 0.09860900 0.57260800 0.85001300 1.0
Ce Ce29 1 0.91519500 0.80011600 0.09393000 1.0
B B30 1 0.65804300 0.65804300 0.65804300 1.0
B B31 1 0.15168800 0.64670000 0.06181900 1.0
B B32 1 0.56181900 0.14670000 0.65168800 1.0
B B33 1 0.43818100 0.85330000 0.34831200 1.0
B B34 1 0.14670000 0.65168800 0.56181900 1.0
B B35 1 0.15804300 0.15804300 0.15804300 1.0
B B36 1 0.93818100 0.84831200 0.35330000 1.0
B B37 1 0.34195700 0.34195700 0.34195700 1.0
B B38 1 0.35330000 0.93818100 0.84831200 1.0
B B39 1 0.84195700 0.84195700 0.84195700 1.0
B B40 1 0.65168800 0.56181900 0.14670000 1.0
B B41 1 0.84831200 0.35330000 0.93818100 1.0
B B42 1 0.06181900 0.15168800 0.64670000 1.0
B B43 1 0.64670000 0.06181900 0.15168800 1.0
B B44 1 0.85330000 0.34831200 0.43818100 1.0
B B45 1 0.34831200 0.43818100 0.85330000 1.0
N N46 1 0.93567800 0.44353000 0.40223500 1.0
N N47 1 0.65238400 0.45566700 0.24675800 1.0
N N48 1 0.13337900 0.25758300 0.63002400 1.0
N N49 1 0.15238400 0.74675800 0.95566700 1.0
N N50 1 0.90223500 0.94353000 0.43567800 1.0
N N51 1 0.25324200 0.04433300 0.84761600 1.0
N N52 1 0.25908900 0.52940700 0.23623500 1.0
N N53 1 0.47059300 0.76376500 0.74091100 1.0
N N54 1 0.36662100 0.86997600 0.24241700 1.0
N N55 1 0.36997600 0.86662100 0.74241700 1.0
N N56 1 0.56432200 0.09776500 0.05647000 1.0
N N57 1 0.13002400 0.75758300 0.63337900 1.0
N N58 1 0.74675800 0.95566700 0.15238400 1.0
N N59 1 0.24091100 0.26376500 0.97059300 1.0
N N60 1 0.95566700 0.15238400 0.74675800 1.0
N N61 1 0.74241700 0.36997600 0.86662100 1.0
N N62 1 0.75758300 0.63337900 0.13002400 1.0
N N63 1 0.34761600 0.54433300 0.75324200 1.0
N N64 1 0.94353000 0.43567800 0.90223500 1.0
N N65 1 0.97059300 0.24091100 0.26376500 1.0
N N66 1 0.04433300 0.84761600 0.25324200 1.0
N N67 1 0.23623500 0.25908900 0.52940700 1.0
N N68 1 0.54433300 0.75324200 0.34761600 1.0
N N69 1 0.75908900 0.73623500 0.02940700 1.0
N N70 1 0.00000000 0.00000000 0.00000000 1.0
N N71 1 0.05647000 0.56432200 0.09776500 1.0
N N72 1 0.45566700 0.24675800 0.65238400 1.0
N N73 1 0.73623500 0.02940700 0.75908900 1.0
N N74 1 0.75324200 0.34761600 0.54433300 1.0
N N75 1 0.63002400 0.13337900 0.25758300 1.0
N N76 1 0.52940700 0.23623500 0.25908900 1.0
N N77 1 0.86662100 0.74241700 0.36997600 1.0
N N78 1 0.86997600 0.24241700 0.36662100 1.0
N N79 1 0.40223500 0.93567800 0.44353000 1.0
N N80 1 0.02940700 0.75908900 0.73623500 1.0
N N81 1 0.44353000 0.40223500 0.93567800 1.0
N N82 1 0.59776500 0.06432200 0.55647000 1.0
N N83 1 0.63337900 0.13002400 0.75758300 1.0
N N84 1 0.55647000 0.59776500 0.06432200 1.0
N N85 1 0.24241700 0.36662100 0.86997600 1.0
N N86 1 0.24675800 0.65238400 0.45566700 1.0
N N87 1 0.06432200 0.55647000 0.59776500 1.0
N N88 1 0.50000000 0.50000000 0.50000000 1.0
N N89 1 0.74091100 0.47059300 0.76376500 1.0
N N90 1 0.84761600 0.25324200 0.04433300 1.0
N N91 1 0.43567800 0.90223500 0.94353000 1.0
N N92 1 0.09776500 0.05647000 0.56432200 1.0
N N93 1 0.25758300 0.63002400 0.13337900 1.0
N N94 1 0.26376500 0.97059300 0.24091100 1.0
N N95 1 0.76376500 0.74091100 0.47059300 1.0
