基础信息
化学式
HfZr7H30
MP-ID
mp-3215561
元素数
3
位点数
38
密度
5.3879
g/cm³
体积
261.13
ų
晶胞参数 a
6.9796
Å
晶胞参数 b
6.9796
Å
晶胞参数 c
6.9796
Å
α 角
109.53
°
β 角
109.53
°
γ 角
109.53
°
空间群
R3
点群
3
晶体系统
Trigonal
Bravais 格子
hR
稳定性
Yes
堆积分数
-
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 |
|---|---|---|---|
| 15.54 | 5.7011 | 9.7 | (1,0,-1) |
| 15.58 | 5.6878 | 9.7 | (1,0,0) |
| 22.08 | 4.0266 | 4.4 | (1,1,-1) |
| 27.09 | 3.2915 | 9.5 | (1,1,-2) |
| 27.09 | 3.2915 | 19.0 | (2,-1,-1) |
| 27.11 | 3.2889 | 41.1 | (2,0,-1) |
| 27.18 | 3.2813 | 9.8 | (1,1,0) |
| 27.18 | 3.2813 | 19.6 | (1,0,1) |
| 31.38 | 2.8505 | 100.0 | (2,0,-2) |
| 31.46 | 2.8439 | 54.9 | (2,0,0) |
| 31.46 | 2.8439 | 27.5 | (0,0,2) |
| 35.22 | 2.5484 | 16.8 | (2,1,-2) |
| 35.22 | 2.5484 | 33.6 | (2,-1,-2) |
| 35.27 | 2.5448 | 36.6 | (2,1,-1) |
| 35.27 | 2.5448 | 36.5 | (2,-1,1) |
| 41.93 | 2.1548 | 17.2 | (3,-1,-2) |
| 41.94 | 2.1541 | 12.2 | (3,0,-2) |
| 41.99 | 2.1519 | 14.6 | (3,0,-1) |
| 41.99 | 2.1519 | 2.9 | (0,1,-3) |
| 42.06 | 2.1483 | 6.9 | (2,1,0) |
| 42.06 | 2.1483 | 5.1 | (2,0,1) |
| 45.03 | 2.0133 | 6.7 | (2,2,-2) |
| 45.03 | 2.0133 | 3.3 | (2,-2,2) |
| 50.65 | 1.8024 | 1.1 | (3,1,-3) |
能量属性
形成能/原子
-0.39866
eV/atom
能量/原子
-8.50533
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.5053
eV/atom
体积/原子
6.87
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
0.0001
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
H · 0.789
元素家族
N/A
溶质分数
0.211
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.697
家族
H-rich Multi-Component
基质元素
H · 0.789
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-3215561
参考引用
The crystal structure and related material properties of HfZr7H30 were obtained from the Materials Project database (MP-ID: mp-3215561, 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_HfZr7H30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97963524
_cell_length_b 6.97963537
_cell_length_c 6.97963492
_cell_angle_alpha 109.53407572
_cell_angle_beta 109.53408149
_cell_angle_gamma 109.53406725
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZr7H30
_chemical_formula_sum 'Hf1 Zr7 H30'
_cell_volume 261.13284074
_cell_formula_units_Z 1
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 0.90354137 0.90354137 0.90354137 1.0
Zr Zr1 1 0.49995903 0.99999520 0.09385953 1.0
Zr Zr2 1 0.99999520 0.09385953 0.49995903 1.0
Zr Zr3 1 0.09385953 0.49995903 0.99999520 1.0
Zr Zr4 1 0.99984234 0.59404404 0.50081640 1.0
Zr Zr5 1 0.59404404 0.50081640 0.99984234 1.0
Zr Zr6 1 0.50081640 0.99984234 0.59404404 1.0
Zr Zr7 1 0.40397641 0.40397641 0.40397641 1.0
H H8 1 0.65532018 0.96899290 0.38539790 1.0
H H9 1 0.23060282 0.31355269 0.84469998 1.0
H H10 1 0.18598362 0.41628648 0.53041040 1.0
H H11 1 0.08184280 0.26669634 0.11114262 1.0
H H12 1 0.26669634 0.11114262 0.08184280 1.0
H H13 1 0.11114262 0.08184280 0.26669634 1.0
H H14 1 0.47054900 0.15598774 0.88591448 1.0
H H15 1 0.73066271 0.34482271 0.81374077 1.0
H H16 1 0.62450624 0.37523522 0.25052979 1.0
H H17 1 0.25052979 0.62450624 0.37523522 1.0
H H18 1 0.75044113 0.87547063 0.12371054 1.0
H H19 1 0.12371054 0.75044113 0.87547063 1.0
H H20 1 0.37523522 0.25052979 0.62450624 1.0
H H21 1 0.87547063 0.12371054 0.75044113 1.0
H H22 1 0.77156431 0.58667408 0.61723309 1.0
H H23 1 0.31355269 0.84469998 0.23060282 1.0
H H24 1 0.38539790 0.65532018 0.96899290 1.0
H H25 1 0.96899290 0.38539790 0.65532018 1.0
H H26 1 0.53041040 0.18598362 0.41628648 1.0
H H27 1 0.41628648 0.53041040 0.18598362 1.0
H H28 1 0.84469998 0.23060282 0.31355269 1.0
H H29 1 0.91726873 0.68941388 0.02931389 1.0
H H30 1 0.81374077 0.73066271 0.34482271 1.0
H H31 1 0.15598774 0.88591448 0.47054900 1.0
H H32 1 0.68941388 0.02931389 0.91726873 1.0
H H33 1 0.34482271 0.81374077 0.73066271 1.0
H H34 1 0.88591448 0.47054900 0.15598774 1.0
H H35 1 0.61723309 0.77156431 0.58667408 1.0
H H36 1 0.58667408 0.61723309 0.77156431 1.0
H H37 1 0.02931389 0.91726873 0.68941388 1.0
