Hf2Be17
传统材料 TRAMP-ID: mp-1212567 · 空间群: P6_3/mmc (#194)
基础信息
化学式
Hf2Be17
MP-ID
mp-1212567
元素数
2
位点数
114
密度
4.8238
g/cm³
体积
1,053.76
ų
晶胞参数 a
7.4767
Å
晶胞参数 b
7.4767
Å
晶胞参数 c
21.7666
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
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.22820
eV/atom
能量/原子
-4.62212
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.6221
eV/atom
体积/原子
9.24
ų
c/a 比
2.9113
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
0.0017
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
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
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-1212567
参考引用
The crystal structure and related material properties of Hf2Be17 were obtained from the Materials Project database (MP-ID: mp-1212567, 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_Hf2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47671241
_cell_length_b 7.47671241
_cell_length_c 21.76655700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Be17
_chemical_formula_sum 'Hf12 Be102'
_cell_volume 1053.75999261
_cell_formula_units_Z 6
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 0.33333300 0.66666700 0.58582000 1.0
Hf Hf1 1 0.66666700 0.33333300 0.41418000 1.0
Hf Hf2 1 0.66666700 0.33333300 0.08582000 1.0
Hf Hf3 1 0.33333300 0.66666700 0.91418000 1.0
Hf Hf4 1 0.33333300 0.66666700 0.25000000 1.0
Hf Hf5 1 0.66666700 0.33333300 0.75000000 1.0
Hf Hf6 1 0.00000000 0.00000000 0.08050500 1.0
Hf Hf7 1 0.00000000 0.00000000 0.91949500 1.0
Hf Hf8 1 0.00000000 0.00000000 0.58050500 1.0
Hf Hf9 1 0.00000000 0.00000000 0.41949500 1.0
Hf Hf10 1 0.33333300 0.66666700 0.75000000 1.0
Hf Hf11 1 0.66666700 0.33333300 0.25000000 1.0
Be Be12 1 0.16534600 0.33069100 0.99555300 1.0
Be Be13 1 0.83465400 0.66930900 0.00444700 1.0
Be Be14 1 0.66930900 0.83465400 0.99555300 1.0
Be Be15 1 0.83465400 0.66930900 0.49555300 1.0
Be Be16 1 0.33069100 0.16534600 0.00444700 1.0
Be Be17 1 0.16534600 0.33069100 0.50444700 1.0
Be Be18 1 0.16534600 0.83465400 0.99555300 1.0
Be Be19 1 0.33069100 0.16534600 0.49555300 1.0
Be Be20 1 0.83465400 0.16534600 0.00444700 1.0
Be Be21 1 0.66930900 0.83465400 0.50444700 1.0
Be Be22 1 0.83465400 0.16534600 0.49555300 1.0
Be Be23 1 0.16534600 0.83465400 0.50444700 1.0
Be Be24 1 0.33333300 0.66666700 0.13124000 1.0
Be Be25 1 0.66666700 0.33333300 0.86876000 1.0
Be Be26 1 0.66666700 0.33333300 0.63124000 1.0
Be Be27 1 0.33333300 0.66666700 0.36876000 1.0
Be Be28 1 0.04467500 0.37805400 0.08324700 1.0
Be Be29 1 0.95532500 0.62194600 0.91675300 1.0
Be Be30 1 0.62194600 0.66662200 0.08324700 1.0
Be Be31 1 0.95532500 0.62194600 0.58324700 1.0
Be Be32 1 0.37805400 0.04467500 0.91675300 1.0
Be Be33 1 0.37805400 0.33337800 0.91675300 1.0
Be Be34 1 0.04467500 0.37805400 0.41675300 1.0
Be Be35 1 0.62194600 0.95532500 0.08324700 1.0
Be Be36 1 0.33337800 0.95532500 0.08324700 1.0
Be Be37 1 0.37805400 0.33337800 0.58324700 1.0
Be Be38 1 0.66662200 0.62194600 0.91675300 1.0
Be Be39 1 0.66662200 0.04467500 0.91675300 1.0
Be Be40 1 0.62194600 0.66662200 0.41675300 1.0
Be Be41 1 0.33337800 0.37805400 0.08324700 1.0
Be Be42 1 0.62194600 0.95532500 0.41675300 1.0
Be Be43 1 0.37805400 0.04467500 0.58324700 1.0
Be Be44 1 0.66662200 0.04467500 0.58324700 1.0
Be Be45 1 0.33337800 0.37805400 0.41675300 1.0
Be Be46 1 0.33337800 0.95532500 0.41675300 1.0
Be Be47 1 0.66662200 0.62194600 0.58324700 1.0
Be Be48 1 0.95532500 0.33337800 0.91675300 1.0
Be Be49 1 0.04467500 0.66662200 0.08324700 1.0
Be Be50 1 0.04467500 0.66662200 0.41675300 1.0
Be Be51 1 0.95532500 0.33337800 0.58324700 1.0
Be Be52 1 0.50183500 0.00367100 0.17106000 1.0
Be Be53 1 0.49816500 0.99632900 0.82894000 1.0
Be Be54 1 0.99632900 0.49816500 0.17106000 1.0
Be Be55 1 0.49816500 0.99632900 0.67106000 1.0
Be Be56 1 0.00367100 0.50183500 0.82894000 1.0
Be Be57 1 0.50183500 0.00367100 0.32894000 1.0
Be Be58 1 0.50183500 0.49816500 0.17106000 1.0
Be Be59 1 0.00367100 0.50183500 0.67106000 1.0
Be Be60 1 0.49816500 0.50183500 0.82894000 1.0
Be Be61 1 0.99632900 0.49816500 0.32894000 1.0
Be Be62 1 0.49816500 0.50183500 0.67106000 1.0
Be Be63 1 0.50183500 0.49816500 0.32894000 1.0
Be Be64 1 0.00000000 0.00000000 0.20143300 1.0
Be Be65 1 0.00000000 0.00000000 0.79856700 1.0
Be Be66 1 0.00000000 0.00000000 0.70143300 1.0
Be Be67 1 0.00000000 0.00000000 0.29856700 1.0
Be Be68 1 0.16770600 0.33541200 0.66265600 1.0
Be Be69 1 0.83229400 0.66458800 0.33734400 1.0
Be Be70 1 0.66458800 0.83229400 0.66265600 1.0
Be Be71 1 0.83229400 0.66458800 0.16265600 1.0
Be Be72 1 0.33541200 0.16770600 0.33734400 1.0
Be Be73 1 0.16770600 0.33541200 0.83734400 1.0
Be Be74 1 0.16770600 0.83229400 0.66265600 1.0
Be Be75 1 0.33541200 0.16770600 0.16265600 1.0
Be Be76 1 0.83229400 0.16770600 0.33734400 1.0
Be Be77 1 0.66458800 0.83229400 0.83734400 1.0
Be Be78 1 0.83229400 0.16770600 0.16265600 1.0
Be Be79 1 0.16770600 0.83229400 0.83734400 1.0
Be Be80 1 0.16657600 0.33315200 0.16633500 1.0
Be Be81 1 0.83342400 0.66684800 0.83366500 1.0
Be Be82 1 0.66684800 0.83342400 0.16633500 1.0
Be Be83 1 0.83342400 0.66684800 0.66633500 1.0
Be Be84 1 0.33315200 0.16657600 0.83366500 1.0
Be Be85 1 0.16657600 0.33315200 0.33366500 1.0
Be Be86 1 0.16657600 0.83342400 0.16633500 1.0
Be Be87 1 0.33315200 0.16657600 0.66633500 1.0
Be Be88 1 0.83342400 0.16657600 0.83366500 1.0
Be Be89 1 0.66684800 0.83342400 0.33366500 1.0
Be Be90 1 0.83342400 0.16657600 0.66633500 1.0
Be Be91 1 0.16657600 0.83342400 0.33366500 1.0
Be Be92 1 0.33333300 0.66666700 0.03480200 1.0
Be Be93 1 0.66666700 0.33333300 0.96519800 1.0
Be Be94 1 0.66666700 0.33333300 0.53480200 1.0
Be Be95 1 0.33333300 0.66666700 0.46519800 1.0
Be Be96 1 0.99878000 0.28756000 0.25000000 1.0
Be Be97 1 0.00122000 0.71244000 0.75000000 1.0
Be Be98 1 0.71244000 0.71121900 0.25000000 1.0
Be Be99 1 0.28756000 0.99878000 0.75000000 1.0
Be Be100 1 0.28756000 0.28878100 0.75000000 1.0
Be Be101 1 0.71244000 0.00122000 0.25000000 1.0
Be Be102 1 0.28878100 0.00122000 0.25000000 1.0
Be Be103 1 0.71121900 0.71244000 0.75000000 1.0
Be Be104 1 0.71121900 0.99878000 0.75000000 1.0
Be Be105 1 0.28878100 0.28756000 0.25000000 1.0
Be Be106 1 0.00122000 0.28878100 0.75000000 1.0
Be Be107 1 0.99878000 0.71121900 0.25000000 1.0
Be Be108 1 0.50000000 0.00000000 0.00000000 1.0
Be Be109 1 0.00000000 0.50000000 0.00000000 1.0
Be Be110 1 0.50000000 0.00000000 0.50000000 1.0
Be Be111 1 0.50000000 0.50000000 0.00000000 1.0
Be Be112 1 0.00000000 0.50000000 0.50000000 1.0
Be Be113 1 0.50000000 0.50000000 0.50000000 1.0