基础信息
化学式
Ce2Br3N
MP-ID
mp-570537
元素数
3
位点数
48
密度
5.4010
g/cm³
体积
1,313.30
ų
晶胞参数 a
12.0554
Å
晶胞参数 b
12.0554
Å
晶胞参数 c
12.0554
Å
α 角
104.43
°
β 角
104.43
°
γ 角
120.11
°
空间群
I4_1/a
点群
4/m
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 |
|---|---|---|---|
| 9.48 | 9.3309 | 2.9 | (1,0,-1) |
| 11.98 | 7.3864 | 63.6 | (1,-1,1) |
| 15.30 | 5.7914 | 2.3 | (2,-1,-1) |
| 17.00 | 5.2144 | 1.0 | (1,1,-2) |
| 19.02 | 4.6654 | 20.3 | (2,0,-2) |
| 22.54 | 3.9445 | 25.0 | (3,-1,-1) |
| 22.93 | 3.8787 | 4.5 | (3,-2,-1) |
| 22.97 | 3.8716 | 1.4 | (2,1,-2) |
| 24.10 | 3.6932 | 21.7 | (2,-2,2) |
| 24.12 | 3.6902 | 1.5 | (2,0,-3) |
| 25.95 | 3.4340 | 21.9 | (3,-2,-2) |
| 25.98 | 3.4291 | 32.7 | (2,1,-3) |
| 26.99 | 3.3033 | 4.6 | (3,-3,1) |
| 28.35 | 3.1477 | 31.9 | (3,-1,-3) |
| 29.64 | 3.0138 | 23.6 | (1,1,-4) |
| 30.88 | 2.8957 | 69.4 | (4,-2,-2) |
| 30.93 | 2.8913 | 24.1 | (2,2,-3) |
| 31.17 | 2.8694 | 9.5 | (4,-3,-1) |
| 31.20 | 2.8665 | 100.0 | (4,-1,-2) |
| 32.12 | 2.7866 | 20.9 | (3,1,-3) |
| 33.50 | 2.6746 | 98.9 | (4,-3,-2) |
| 33.53 | 2.6723 | 15.4 | (3,0,-4) |
| 34.34 | 2.6115 | 5.6 | (4,-4,0) |
| 34.35 | 2.6104 | 4.3 | (4,-2,-3) |
能量属性
形成能/原子
-1.84291
eV/atom
能量/原子
-6.03008
eV/atom
凸包距离
0.2237
eV/atom
未修正能量
-5.9699
eV/atom
体积/原子
27.36
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
16.0051
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.012190
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
Br · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.167
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.369
家族
Interstitial Alloy
基质元素
Br · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-570537
参考引用
The crystal structure and related material properties of Ce2Br3N were obtained from the Materials Project database (MP-ID: mp-570537, 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_Ce2Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.05535973
_cell_length_b 12.05535973
_cell_length_c 12.05535973
_cell_angle_alpha 104.42908549
_cell_angle_beta 104.42908549
_cell_angle_gamma 120.10835641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Br3N
_chemical_formula_sum 'Ce16 Br24 N8'
_cell_volume 1313.29833745
_cell_formula_units_Z 8
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 0.22114000 0.61799100 0.84504500 1.0
Ce Ce1 1 0.39112200 0.47008400 0.75868500 1.0
Ce Ce2 1 0.71139900 0.13243800 0.74131500 1.0
Ce Ce3 1 0.77886000 0.38200900 0.15495500 1.0
Ce Ce4 1 0.02991600 0.78860100 0.42103800 1.0
Ce Ce5 1 0.11799100 0.27294600 0.89685100 1.0
Ce Ce6 1 0.77294600 0.87609500 0.65495500 1.0
Ce Ce7 1 0.62390500 0.27886000 0.39685100 1.0
Ce Ce8 1 0.37609500 0.72114000 0.60314900 1.0
Ce Ce9 1 0.28860100 0.86756200 0.25868500 1.0
Ce Ce10 1 0.97008400 0.21139900 0.57896200 1.0
Ce Ce11 1 0.22705400 0.12390500 0.34504500 1.0
Ce Ce12 1 0.63243800 0.89112200 0.92103800 1.0
Ce Ce13 1 0.36756200 0.10887800 0.07896200 1.0
Ce Ce14 1 0.88200900 0.72705400 0.10314900 1.0
Ce Ce15 1 0.60887800 0.52991600 0.24131500 1.0
Br Br16 1 0.93201300 0.01152400 0.16419800 1.0
Br Br17 1 0.84732700 0.26781600 0.33580200 1.0
Br Br18 1 0.11323900 0.59802000 0.32394700 1.0
Br Br19 1 0.53028700 0.08934100 0.90850200 1.0
Br Br20 1 0.48847600 0.65267300 0.42048900 1.0
Br Br21 1 0.18083900 0.12178500 0.59149800 1.0
Br Br22 1 0.27407300 0.28929200 0.17605300 1.0
Br Br23 1 0.41065900 0.31916100 0.94094600 1.0
Br Br24 1 0.37821500 0.96971300 0.55905400 1.0
Br Br25 1 0.46971300 0.91065900 0.09149800 1.0
Br Br26 1 0.90198000 0.22592700 0.01521900 1.0
Br Br27 1 0.06798700 0.98847600 0.83580200 1.0
Br Br28 1 0.15267300 0.73218400 0.66419800 1.0
Br Br29 1 0.09802000 0.77407300 0.98478100 1.0
Br Br30 1 0.23218400 0.56798700 0.07951100 1.0
Br Br31 1 0.51152400 0.34732700 0.57951100 1.0
Br Br32 1 0.88676100 0.40198000 0.67605300 1.0
Br Br33 1 0.76781600 0.43201300 0.92048900 1.0
Br Br34 1 0.81916100 0.87821500 0.40850200 1.0
Br Br35 1 0.78929200 0.61323900 0.51521900 1.0
Br Br36 1 0.58934100 0.68083900 0.05905400 1.0
Br Br37 1 0.21070800 0.38676100 0.48478100 1.0
Br Br38 1 0.72592700 0.71070800 0.82394700 1.0
Br Br39 1 0.62178500 0.03028700 0.44094600 1.0
N N40 1 0.89498500 0.12200900 0.71543100 1.0
N N41 1 0.37799100 0.09342100 0.27297600 1.0
N N42 1 0.17955400 0.39498500 0.77297600 1.0
N N43 1 0.62200900 0.90657900 0.72702400 1.0
N N44 1 0.40657900 0.67955400 0.78456900 1.0
N N45 1 0.10501500 0.87799100 0.28456900 1.0
N N46 1 0.59342100 0.32044600 0.21543100 1.0
N N47 1 0.82044600 0.60501500 0.22702400 1.0
