基础信息
化学式
Tb3BBr3
MP-ID
mp-1208486
元素数
3
位点数
28
密度
6.7853
g/cm³
体积
711.95
ų
晶胞参数 a
9.7430
Å
晶胞参数 b
9.7429
Å
晶胞参数 c
9.7430
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I4_132
点群
432
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 11.12 | 7.9552 | 12.3 | (1,0,-1) |
| 11.12 | 7.9551 | 12.3 | (0,0,1) |
| 11.12 | 7.9551 | 12.3 | (1,-1,0) |
| 11.12 | 7.9551 | 12.3 | (1,0,0) |
| 11.12 | 7.9551 | 12.3 | (0,1,0) |
| 11.12 | 7.9551 | 12.3 | (0,1,-1) |
| 19.33 | 4.5929 | 2.9 | (2,-1,-1) |
| 19.33 | 4.5929 | 2.9 | (1,0,-2) |
| 19.33 | 4.5929 | 2.9 | (2,0,-1) |
| 19.33 | 4.5929 | 2.9 | (2,-1,0) |
| 19.33 | 4.5929 | 2.9 | (1,1,-2) |
| 19.33 | 4.5929 | 2.9 | (0,1,1) |
| 19.33 | 4.5929 | 5.7 | (0,1,-2) |
| 19.33 | 4.5929 | 2.9 | (1,-2,0) |
| 19.33 | 4.5929 | 2.9 | (1,1,0) |
| 19.33 | 4.5929 | 2.9 | (1,-2,1) |
| 19.33 | 4.5928 | 2.9 | (0,2,-1) |
| 27.46 | 3.2477 | 11.1 | (3,-1,-1) |
| 27.46 | 3.2477 | 11.1 | (1,1,-3) |
| 27.46 | 3.2477 | 11.1 | (1,1,1) |
| 27.46 | 3.2476 | 11.1 | (1,-3,1) |
| 29.71 | 3.0068 | 6.5 | (3,-1,-2) |
| 29.71 | 3.0068 | 6.5 | (2,0,-3) |
| 29.71 | 3.0068 | 13.0 | (3,0,-2) |
能量属性
形成能/原子
-1.51644
eV/atom
能量/原子
-5.15984
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.6258
eV/atom
体积/原子
25.43
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
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Tb · 0.429
元素家族
N/A
溶质分数
0.571
间隙分数
0.143
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.435
家族
Tb-rich Multi-Component
基质元素
Tb · 0.429
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1208486
参考引用
The crystal structure and related material properties of Tb3BBr3 were obtained from the Materials Project database (MP-ID: mp-1208486, 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_Tb3BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74301902
_cell_length_b 9.74290295
_cell_length_c 9.74298606
_cell_angle_alpha 109.47062324
_cell_angle_beta 109.47173256
_cell_angle_gamma 109.47144626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3BBr3
_chemical_formula_sum 'Tb12 B4 Br12'
_cell_volume 711.95306846
_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
Tb Tb0 1 0.46105716 0.48053570 0.23052191 1.0
Tb Tb1 1 0.75000618 0.23053010 0.26947259 1.0
Tb Tb2 1 0.75000181 0.01946254 0.48053980 1.0
Tb Tb3 1 0.23053640 0.46106461 0.48052611 1.0
Tb Tb4 1 0.26944770 0.74997346 0.23052389 1.0
Tb Tb5 1 0.03894431 0.26948057 0.01946872 1.0
Tb Tb6 1 0.01948386 0.03895879 0.26947663 1.0
Tb Tb7 1 0.48052227 0.74997433 0.01945349 1.0
Tb Tb8 1 0.48051826 0.23052997 0.46105284 1.0
Tb Tb9 1 0.01948078 0.48054337 0.75002131 1.0
Tb Tb10 1 0.26945483 0.01946625 0.03892311 1.0
Tb Tb11 1 0.23054523 0.26948178 0.75002083 1.0
B B12 1 0.24999997 0.25001125 0.24999110 1.0
B B13 1 0.49998626 -0.00001933 0.24999067 1.0
B B14 1 0.00001376 0.25001185 0.50001756 1.0
B B15 1 0.24999965 0.49999904 0.00000364 1.0
Br Br16 1 0.25000220 0.75816115 0.74183655 1.0
Br Br17 1 0.51632627 0.50815731 0.75814314 1.0
Br Br18 1 0.98366869 0.74186302 0.99184209 1.0
Br Br19 1 0.74182038 0.24998286 0.75814676 1.0
Br Br20 1 0.99183581 0.98368503 0.74183633 1.0
Br Br21 1 0.25000184 0.99184595 0.50815733 1.0
Br Br22 1 0.75815259 0.51631179 0.50815251 1.0
Br Br23 1 0.50817729 0.24998767 0.99185198 1.0
Br Br24 1 0.75818751 0.74185901 0.25002330 1.0
Br Br25 1 0.74183941 0.99183595 0.98368121 1.0
Br Br26 1 0.99182093 0.50814737 0.25000667 1.0
Br Br27 1 0.50816965 0.75815859 0.51631993 1.0
