Hf2Be17
传统材料 TRAMP-ID: mp-1198059 · 空间群: P6_3/mmc (#194)
基础信息
化学式
Hf2Be17
MP-ID
mp-1198059
元素数
2
位点数
38
密度
4.8212
g/cm³
体积
351.44
ų
晶胞参数 a
7.4645
Å
晶胞参数 b
7.4645
Å
晶胞参数 c
7.2831
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 13.70 | 6.4645 | 19.4 | (1,0,-1,0) |
| 18.35 | 4.8347 | 66.6 | (1,0,-1,1) |
| 23.84 | 3.7323 | 100.0 | (2,-1,-1,0) |
| 24.44 | 3.6416 | 31.9 | (0,0,0,2) |
| 27.60 | 3.2322 | 3.2 | (2,0,-2,0) |
| 27.60 | 3.2322 | 1.6 | (2,-2,0,0) |
| 28.12 | 3.1728 | 9.3 | (1,0,-1,2) |
| 30.25 | 2.9544 | 24.0 | (2,0,-2,1) |
| 34.41 | 2.6065 | 91.3 | (2,-1,-1,2) |
| 36.78 | 2.4433 | 4.4 | (3,-1,-2,0) |
| 37.19 | 2.4174 | 5.2 | (2,0,-2,2) |
| 38.88 | 2.3165 | 24.5 | (3,-1,-2,1) |
| 39.66 | 2.2727 | 12.0 | (1,0,-1,3) |
| 41.93 | 2.1548 | 30.2 | (3,0,-3,0) |
| 44.66 | 2.0290 | 6.3 | (3,-1,-2,2) |
| 46.80 | 1.9412 | 9.9 | (2,0,-2,3) |
| 48.80 | 1.8661 | 22.5 | (4,-2,-2,0) |
| 49.13 | 1.8545 | 28.3 | (3,0,-3,2) |
| 49.13 | 1.8545 | 14.1 | (3,-3,0,2) |
| 50.10 | 1.8208 | 7.8 | (0,0,0,4) |
| 50.93 | 1.7929 | 1.5 | (4,-1,-3,0) |
| 52.19 | 1.7526 | 1.9 | (1,0,-1,4) |
| 52.57 | 1.7409 | 8.5 | (4,-1,-3,1) |
| 53.19 | 1.7222 | 11.6 | (3,-1,-2,3) |
能量属性
形成能/原子
-0.22719
eV/atom
能量/原子
-4.62110
eV/atom
凸包距离
0.0010
eV/atom
未修正能量
-8.8764
eV/atom
体积/原子
9.25
ų
c/a 比
0.9757
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
0.0000
μB
磁有序
Unknown
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
Be · 0.895
元素家族
N/A
溶质分数
0.105
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.690
家族
Binary Alloy
基质元素
Be · 0.895
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1198059
参考引用
The crystal structure and related material properties of Hf2Be17 were obtained from the Materials Project database (MP-ID: mp-1198059, 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_Hf2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46450661
_cell_length_b 7.46450661
_cell_length_c 7.28314380
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Be17
_chemical_formula_sum 'Hf4 Be34'
_cell_volume 351.44044544
_cell_formula_units_Z 2
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
Hf Hf0 1 0.00000000 0.00000000 0.25000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.75000000 1.0
Hf Hf2 1 0.33333300 0.66666700 0.75000000 1.0
Hf Hf3 1 0.66666700 0.33333300 0.25000000 1.0
Be Be4 1 0.33333300 0.66666700 0.39446600 1.0
Be Be5 1 0.66666700 0.33333300 0.60553400 1.0
Be Be6 1 0.66666700 0.33333300 0.89446600 1.0
Be Be7 1 0.33333300 0.66666700 0.10553400 1.0
Be Be8 1 0.50000000 0.50000000 0.50000000 1.0
Be Be9 1 0.50000000 0.00000000 0.50000000 1.0
Be Be10 1 0.00000000 0.50000000 0.50000000 1.0
Be Be11 1 0.50000000 0.50000000 0.00000000 1.0
Be Be12 1 0.50000000 0.00000000 0.00000000 1.0
Be Be13 1 0.00000000 0.50000000 0.00000000 1.0
Be Be14 1 0.33067986 0.37658499 0.25000000 1.0
Be Be15 1 0.62341501 0.95409387 0.25000000 1.0
Be Be16 1 0.04590613 0.66932014 0.25000000 1.0
Be Be17 1 0.62341501 0.66932014 0.25000000 1.0
Be Be18 1 0.04590613 0.37658499 0.25000000 1.0
Be Be19 1 0.33067986 0.95409387 0.25000000 1.0
Be Be20 1 0.66932014 0.62341501 0.75000000 1.0
Be Be21 1 0.37658499 0.04590613 0.75000000 1.0
Be Be22 1 0.95409387 0.33067986 0.75000000 1.0
Be Be23 1 0.37658499 0.33067986 0.75000000 1.0
Be Be24 1 0.95409387 0.62341501 0.75000000 1.0
Be Be25 1 0.66932014 0.04590613 0.75000000 1.0
Be Be26 1 0.16497335 0.83502665 0.51299958 1.0
Be Be27 1 0.16497335 0.32994671 0.51299958 1.0
Be Be28 1 0.67005329 0.83502665 0.51299958 1.0
Be Be29 1 0.83502665 0.16497335 0.48700042 1.0
Be Be30 1 0.83502665 0.67005329 0.48700042 1.0
Be Be31 1 0.32994671 0.16497335 0.48700042 1.0
Be Be32 1 0.83502665 0.16497335 0.01299958 1.0
Be Be33 1 0.83502665 0.67005329 0.01299958 1.0
Be Be34 1 0.32994671 0.16497335 0.01299958 1.0
Be Be35 1 0.16497335 0.83502665 0.98700042 1.0
Be Be36 1 0.16497335 0.32994671 0.98700042 1.0
Be Be37 1 0.67005329 0.83502665 0.98700042 1.0
