基础信息
化学式
Dy3BBr3
MP-ID
mp-3292657
元素数
3
位点数
28
密度
6.9987
g/cm³
体积
700.43
ų
晶胞参数 a
9.6901
Å
晶胞参数 b
9.6901
Å
晶胞参数 c
9.6901
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 |
|---|---|---|---|
| 11.18 | 7.9120 | 26.3 | (1,0,-1) |
| 19.43 | 4.5680 | 1.8 | (2,-1,0) |
| 19.43 | 4.5680 | 9.2 | (1,1,0) |
| 27.62 | 3.2300 | 15.5 | (3,-1,-1) |
| 29.88 | 2.9904 | 53.0 | (3,0,-2) |
| 31.99 | 2.7973 | 100.0 | (2,2,-2) |
| 33.99 | 2.6373 | 2.9 | (2,2,-1) |
| 37.71 | 2.3855 | 22.4 | (4,-1,-2) |
| 37.71 | 2.3855 | 7.5 | (1,2,1) |
| 41.14 | 2.1944 | 2.3 | (3,-2,2) |
| 41.14 | 2.1944 | 4.5 | (1,0,-4) |
| 45.88 | 1.9780 | 64.6 | (4,0,-4) |
| 47.37 | 1.9189 | 2.5 | (4,1,-4) |
| 50.27 | 1.8151 | 3.4 | (4,-3,-3) |
| 53.04 | 1.7265 | 4.1 | (5,-1,-4) |
| 54.39 | 1.6868 | 2.1 | (5,1,-3) |
| 54.39 | 1.6868 | 1.5 | (3,3,-5) |
| 55.72 | 1.6498 | 4.2 | (4,2,-1) |
| 57.02 | 1.6150 | 14.9 | (6,-2,-2) |
| 57.02 | 1.6150 | 5.0 | (2,-6,2) |
| 58.31 | 1.5824 | 3.3 | (5,0,-5) |
| 60.84 | 1.5227 | 15.7 | (5,2,-3) |
| 60.84 | 1.5227 | 7.6 | (4,3,-5) |
| 63.30 | 1.4692 | 1.0 | (5,2,-2) |
能量属性
形成能/原子
-1.50207
eV/atom
能量/原子
-21.94041
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.9404
eV/atom
体积/原子
25.02
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
0.2434
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000350
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
Dy · 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
Dy-rich Multi-Component
基质元素
Dy · 0.429
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-3292657
参考引用
The crystal structure and related material properties of Dy3BBr3 were obtained from the Materials Project database (MP-ID: mp-3292657, 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_Dy3BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69011515
_cell_length_b 9.69011394
_cell_length_c 9.69011452
_cell_angle_alpha 109.47121978
_cell_angle_beta 109.47121725
_cell_angle_gamma 109.47122655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3BBr3
_chemical_formula_sum 'Dy12 B4 Br12'
_cell_volume 700.43014968
_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
Dy Dy0 1 0.46011125 0.48005562 0.23005562 1.0
Dy Dy1 1 0.75000000 0.23005562 0.26994438 1.0
Dy Dy2 1 0.75000000 0.01994438 0.48005562 1.0
Dy Dy3 1 0.23005562 0.46011125 0.48005562 1.0
Dy Dy4 1 0.26994438 0.75000000 0.23005562 1.0
Dy Dy5 1 0.03988875 0.26994438 0.01994438 1.0
Dy Dy6 1 0.01994438 0.03988875 0.26994438 1.0
Dy Dy7 1 0.48005562 0.75000000 0.01994438 1.0
Dy Dy8 1 0.48005562 0.23005562 0.46011125 1.0
Dy Dy9 1 0.01994438 0.48005562 0.75000000 1.0
Dy Dy10 1 0.26994438 0.01994438 0.03988875 1.0
Dy Dy11 1 0.23005562 0.26994438 0.75000000 1.0
B B12 1 0.25000000 0.25000000 0.25000000 1.0
B B13 1 0.50000000 0.00000000 0.25000000 1.0
B B14 1 0.00000000 0.25000000 0.50000000 1.0
B B15 1 0.25000000 0.50000000 0.00000000 1.0
Br Br16 1 0.25000000 0.75817232 0.74182768 1.0
Br Br17 1 0.51634564 0.50817232 0.75817232 1.0
Br Br18 1 0.98365436 0.74182768 0.99182768 1.0
Br Br19 1 0.74182768 0.25000000 0.75817232 1.0
Br Br20 1 0.99182768 0.98365436 0.74182768 1.0
Br Br21 1 0.25000000 0.99182768 0.50817232 1.0
Br Br22 1 0.75817232 0.51634564 0.50817232 1.0
Br Br23 1 0.50817232 0.25000000 0.99182768 1.0
Br Br24 1 0.75817232 0.74182768 0.25000000 1.0
Br Br25 1 0.74182768 0.99182768 0.98365436 1.0
Br Br26 1 0.99182768 0.50817232 0.25000000 1.0
Br Br27 1 0.50817232 0.75817232 0.51634564 1.0
