基础信息
化学式
Ce3Br6N
MP-ID
mp-679986
元素数
3
位点数
80
密度
5.3739
g/cm³
体积
2,258.85
ų
晶胞参数 a
11.1601
Å
晶胞参数 b
11.8282
Å
晶胞参数 c
17.1120
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
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 |
|---|---|---|---|
| 10.34 | 8.5560 | 21.2 | (0,0,2) |
| 12.07 | 7.3340 | 20.3 | (1,1,1) |
| 13.04 | 6.7901 | 1.3 | (1,0,2) |
| 14.98 | 5.9141 | 8.6 | (0,2,0) |
| 15.04 | 5.8888 | 15.5 | (1,1,2) |
| 15.88 | 5.5801 | 1.0 | (2,0,0) |
| 17.75 | 4.9978 | 2.9 | (1,2,1) |
| 18.24 | 4.8650 | 7.2 | (0,2,2) |
| 18.33 | 4.8406 | 1.7 | (2,1,1) |
| 18.99 | 4.6739 | 4.0 | (2,0,2) |
| 19.02 | 4.6670 | 7.0 | (1,1,3) |
| 21.65 | 4.1056 | 8.4 | (0,2,3) |
| 21.90 | 4.0587 | 12.5 | (2,2,0) |
| 22.25 | 3.9946 | 27.0 | (1,0,4) |
| 22.51 | 3.9491 | 2.1 | (2,2,1) |
| 23.08 | 3.8531 | 1.6 | (1,2,3) |
| 23.54 | 3.7797 | 15.0 | (2,1,3) |
| 24.27 | 3.6670 | 5.5 | (2,2,2) |
| 24.50 | 3.6328 | 6.6 | (1,3,1) |
| 25.64 | 3.4747 | 3.4 | (3,1,1) |
| 26.12 | 3.4115 | 1.2 | (3,0,2) |
| 26.93 | 3.3102 | 1.2 | (1,2,4) |
| 26.96 | 3.3069 | 11.5 | (2,2,3) |
| 27.21 | 3.2779 | 3.5 | (3,1,2) |
能量属性
形成能/原子
-1.82919
eV/atom
能量/原子
-5.42627
eV/atom
凸包距离
0.3155
eV/atom
未修正能量
-5.3902
eV/atom
体积/原子
28.24
ų
c/a 比
1.5333
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
14.8224
μB
磁有序
FiM
磁性位点数
24
磁化强度/体积
0.006560
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 · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.100
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.392
家族
Interstitial Alloy
基质元素
Br · 0.600
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-679986
参考引用
The crystal structure and related material properties of Ce3Br6N were obtained from the Materials Project database (MP-ID: mp-679986, 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_Ce3Br6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16013337
_cell_length_b 11.82819154
_cell_length_c 17.11194621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Br6N
_chemical_formula_sum 'Ce24 Br48 N8'
_cell_volume 2258.84868626
_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 0.65251957 0.46179051 0.32800574 1.0
Ce Ce1 1 0.34748043 0.53820949 0.67199426 1.0
Ce Ce2 1 0.48962153 0.72140898 0.05018431 1.0
Ce Ce3 1 0.51037847 0.27859102 0.94981569 1.0
Ce Ce4 1 0.15251957 0.03820949 0.67199426 1.0
Ce Ce5 1 0.84748043 0.53820949 0.82800574 1.0
Ce Ce6 1 0.98962153 0.77859102 0.94981569 1.0
Ce Ce7 1 0.86529911 0.52045979 0.05874407 1.0
Ce Ce8 1 0.36529911 0.52045979 0.44125593 1.0
Ce Ce9 1 0.63470089 0.02045979 0.05874407 1.0
Ce Ce10 1 0.48962153 0.77859102 0.55018431 1.0
Ce Ce11 1 0.63470089 0.47954021 0.55874407 1.0
Ce Ce12 1 0.65251957 0.03820949 0.82800574 1.0
Ce Ce13 1 0.98962153 0.72140898 0.44981569 1.0
Ce Ce14 1 0.86529911 0.97954021 0.55874407 1.0
Ce Ce15 1 0.15251957 0.46179051 0.17199426 1.0
Ce Ce16 1 0.13470089 0.47954021 0.94125593 1.0
Ce Ce17 1 0.36529911 0.97954021 0.94125593 1.0
Ce Ce18 1 0.51037847 0.22140898 0.44981569 1.0
Ce Ce19 1 0.01037847 0.27859102 0.55018431 1.0
Ce Ce20 1 0.84748043 0.96179051 0.32800574 1.0
Ce Ce21 1 0.01037847 0.22140898 0.05018431 1.0
Ce Ce22 1 0.13470089 0.02045979 0.44125593 1.0
Ce Ce23 1 0.34748043 0.96179051 0.17199426 1.0
Br Br24 1 0.36788921 0.06249937 0.33836027 1.0
Br Br25 1 0.13211079 0.93750063 0.83836027 1.0
Br Br26 1 0.83504976 0.78622590 0.80993514 1.0
Br Br27 1 0.36788921 0.43750063 0.83836027 1.0
Br Br28 1 0.64116421 0.53143485 0.94552209 1.0
Br Br29 1 0.60437822 0.91410585 0.22532016 1.0
Br Br30 1 0.75566035 0.71510696 0.54579130 1.0
Br Br31 1 0.24433965 0.28489304 0.45420870 1.0
Br Br32 1 0.39562178 0.08589415 0.77467984 1.0
Br Br33 1 0.46772262 0.31417113 0.62507884 1.0
Br Br34 1 0.60437822 0.58589415 0.72532016 1.0
Br Br35 1 0.03227738 0.81417113 0.62507884 1.0
Br Br36 1 0.24433965 0.21510696 0.95420870 1.0
Br Br37 1 0.35883579 0.46856515 0.05447791 1.0
Br Br38 1 0.74433965 0.21510696 0.54579130 1.0
Br Br39 1 0.63211079 0.93750063 0.66163973 1.0
Br Br40 1 0.96772262 0.18582887 0.37492116 1.0
Br Br41 1 0.63211079 0.56249937 0.16163973 1.0
Br Br42 1 0.85883579 0.46856515 0.44552209 1.0
Br Br43 1 0.25566035 0.78489304 0.45420870 1.0
Br Br44 1 0.86788921 0.06249937 0.16163973 1.0
Br Br45 1 0.16495024 0.21377410 0.19006486 1.0
Br Br46 1 0.13211079 0.56249937 0.33836027 1.0
Br Br47 1 0.14116421 0.53143485 0.55447791 1.0
Br Br48 1 0.14116421 0.96856515 0.05447791 1.0
Br Br49 1 0.53227738 0.68582887 0.37492116 1.0
Br Br50 1 0.74433965 0.28489304 0.04579130 1.0
Br Br51 1 0.85883579 0.03143485 0.94552209 1.0
Br Br52 1 0.66495024 0.28622590 0.80993514 1.0
Br Br53 1 0.83504976 0.71377410 0.30993514 1.0
Br Br54 1 0.10437822 0.58589415 0.77467984 1.0
Br Br55 1 0.35883579 0.03143485 0.55447791 1.0
Br Br56 1 0.46772262 0.18582887 0.12507884 1.0
Br Br57 1 0.66495024 0.21377410 0.30993514 1.0
Br Br58 1 0.39562178 0.41410585 0.27467984 1.0
Br Br59 1 0.89562178 0.08589415 0.72532016 1.0
Br Br60 1 0.75566035 0.78489304 0.04579130 1.0
Br Br61 1 0.33504976 0.71377410 0.19006486 1.0
Br Br62 1 0.53227738 0.81417113 0.87492116 1.0
Br Br63 1 0.33504976 0.78622590 0.69006486 1.0
Br Br64 1 0.64116421 0.96856515 0.44552209 1.0
Br Br65 1 0.16495024 0.28622590 0.69006486 1.0
Br Br66 1 0.03227738 0.68582887 0.12507884 1.0
Br Br67 1 0.89562178 0.41410585 0.22532016 1.0
Br Br68 1 0.10437822 0.91410585 0.27467984 1.0
Br Br69 1 0.96772262 0.31417113 0.87492116 1.0
Br Br70 1 0.25566035 0.71510696 0.95420870 1.0
Br Br71 1 0.86788921 0.43750063 0.66163973 1.0
N N72 1 0.45100920 0.58951913 0.55909048 1.0
N N73 1 0.54899080 0.08951913 0.94090952 1.0
N N74 1 0.95100920 0.91048087 0.44090952 1.0
N N75 1 0.45100920 0.91048087 0.05909048 1.0
N N76 1 0.04899080 0.41048087 0.05909048 1.0
N N77 1 0.95100920 0.58951913 0.94090952 1.0
N N78 1 0.54899080 0.41048087 0.44090952 1.0
N N79 1 0.04899080 0.08951913 0.55909048 1.0
