Ce5C2Br9
传统材料 TRAMP-ID: mp-623670 · 空间群: Pnma (#62)
基础信息
化学式
Ce5C2Br9
MP-ID
mp-623670
元素数
3
位点数
64
密度
5.1691
g/cm³
体积
1,855.17
ų
晶胞参数 a
9.9155
Å
晶胞参数 b
11.2844
Å
晶胞参数 c
16.5803
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.79635
eV/atom
能量/原子
-5.72630
eV/atom
凸包距离
0.0246
eV/atom
未修正能量
-5.4259
eV/atom
体积/原子
28.99
ų
c/a 比
1.6722
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
12.0117
μB
磁有序
FiM
磁性位点数
20
磁化强度/体积
0.006470
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 · 0.563
元素家族
N/A
溶质分数
0.438
间隙分数
0.125
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.545
家族
Interstitial Alloy
基质元素
Br · 0.563
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-623670
参考引用
The crystal structure and related material properties of Ce5C2Br9 were obtained from the Materials Project database (MP-ID: mp-623670, 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_Ce5C2Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91549125
_cell_length_b 11.28439448
_cell_length_c 16.58025662
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5C2Br9
_chemical_formula_sum 'Ce20 C8 Br36'
_cell_volume 1855.17013148
_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 0.45242554 0.19059567 0.95047847 1.0
Ce Ce1 1 0.25000000 0.92847565 0.65918065 1.0
Ce Ce2 1 0.25000000 0.96316734 0.43586796 1.0
Ce Ce3 1 0.75000000 0.86372965 0.85060510 1.0
Ce Ce4 1 0.75000000 0.07152435 0.34081935 1.0
Ce Ce5 1 0.95242554 0.30940433 0.45047847 1.0
Ce Ce6 1 0.75000000 0.36372965 0.64939490 1.0
Ce Ce7 1 0.45242554 0.69059567 0.54952153 1.0
Ce Ce8 1 0.25000000 0.63627035 0.35060510 1.0
Ce Ce9 1 0.04757446 0.19059567 0.95047847 1.0
Ce Ce10 1 0.75000000 0.03683266 0.56413204 1.0
Ce Ce11 1 0.75000000 0.53683266 0.93586796 1.0
Ce Ce12 1 0.25000000 0.13627035 0.14939490 1.0
Ce Ce13 1 0.25000000 0.42847565 0.84081935 1.0
Ce Ce14 1 0.75000000 0.57152435 0.15918065 1.0
Ce Ce15 1 0.54757446 0.80940433 0.04952153 1.0
Ce Ce16 1 0.95242554 0.80940433 0.04952153 1.0
Ce Ce17 1 0.04757446 0.69059567 0.54952153 1.0
Ce Ce18 1 0.54757446 0.30940433 0.45047847 1.0
Ce Ce19 1 0.25000000 0.46316734 0.06413204 1.0
C C20 1 0.25000000 0.74525711 0.47081423 1.0
C C21 1 0.75000000 0.75474289 0.97081423 1.0
C C22 1 0.75000000 0.18122031 0.45711470 1.0
C C23 1 0.75000000 0.68122031 0.04288530 1.0
C C24 1 0.25000000 0.31877969 0.95711470 1.0
C C25 1 0.25000000 0.81877969 0.54288530 1.0
C C26 1 0.25000000 0.24525711 0.02918577 1.0
C C27 1 0.75000000 0.25474289 0.52918577 1.0
Br Br28 1 0.96572013 0.56847637 0.38825106 1.0
Br Br29 1 0.75000000 0.33922015 0.28877954 1.0
Br Br30 1 0.07228098 0.11388398 0.56108485 1.0
Br Br31 1 0.75000000 0.61341289 0.55910269 1.0
Br Br32 1 0.53427987 0.06847637 0.11174894 1.0
Br Br33 1 0.96572013 0.06847637 0.11174894 1.0
Br Br34 1 0.92771902 0.38611602 0.06108485 1.0
Br Br35 1 0.25000000 0.16077985 0.78877954 1.0
Br Br36 1 0.44864619 0.63517819 0.17529347 1.0
Br Br37 1 0.25000000 0.38658711 0.44089731 1.0
Br Br38 1 0.57228098 0.88611602 0.43891515 1.0
Br Br39 1 0.53427987 0.56847637 0.38825106 1.0
Br Br40 1 0.07228098 0.61388398 0.93891515 1.0
Br Br41 1 0.25000000 0.87204534 0.27175179 1.0
Br Br42 1 0.44864619 0.13517819 0.32470653 1.0
Br Br43 1 0.55135381 0.36482181 0.82470653 1.0
Br Br44 1 0.92771902 0.88611602 0.43891515 1.0
Br Br45 1 0.75000000 0.83922015 0.21122046 1.0
Br Br46 1 0.42771902 0.61388398 0.93891515 1.0
Br Br47 1 0.55135381 0.86482181 0.67529347 1.0
Br Br48 1 0.57228098 0.38611602 0.06108485 1.0
Br Br49 1 0.94864619 0.36482181 0.82470653 1.0
Br Br50 1 0.42771902 0.11388398 0.56108485 1.0
Br Br51 1 0.25000000 0.88658711 0.05910269 1.0
Br Br52 1 0.94864619 0.86482181 0.67529347 1.0
Br Br53 1 0.25000000 0.37204534 0.22824821 1.0
Br Br54 1 0.03427987 0.93152363 0.88825106 1.0
Br Br55 1 0.75000000 0.11341289 0.94089731 1.0
Br Br56 1 0.75000000 0.62795466 0.77175179 1.0
Br Br57 1 0.05135381 0.13517819 0.32470653 1.0
Br Br58 1 0.46572013 0.93152363 0.88825106 1.0
Br Br59 1 0.03427987 0.43152363 0.61174894 1.0
Br Br60 1 0.05135381 0.63517819 0.17529347 1.0
Br Br61 1 0.75000000 0.12795466 0.72824821 1.0
Br Br62 1 0.25000000 0.66077985 0.71122046 1.0
Br Br63 1 0.46572013 0.43152363 0.61174894 1.0