Hf4Cu5Ge6

Alexandria ALEX

Alex-ID: agm005710285 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Hf4Cu5Ge6

Alex-ID

agm005710285

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

500.47

Å³

晶胞参数 a

3.9696

晶胞参数 b

9.0188

晶胞参数 c

14.3307

α 角

90.00

β 角

90.00

γ 角

102.71

组成

元素组成（原子分数）

组成信息

化学式

Hf4Cu5Ge6

8.00 · 26.7%

10.00 · 33.3%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-0.3314

eV/atom

校正后总能量

-186.5771

原始总能量

-186.5771

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5990

总磁矩

0.0000

μB

其他信息

原型 ID

A4B5C6_3_spg36

分解产物

HfCuGe2 HfCuGe Cu

计算时间

2023-06-30 04:32:31.202119

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005710285).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm005710285
data_agm005710285
_cell_length_a     3.96956
_cell_length_b     9.01883
_cell_length_c     14.33073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.71320
_cell_volume       500.47399
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.96779 0.93559 0.26397 1.00000
  Hf2 Hf 0.03221 0.06441 0.76397 1.00000
  Hf3 Hf 0.16815 0.33631 0.30270 1.00000
  Hf4 Hf 0.83185 0.66369 0.80270 1.00000
  Hf5 Hf 0.82234 0.64469 0.44047 1.00000
  Hf6 Hf 0.17766 0.35531 0.94047 1.00000
  Hf7 Hf 0.02067 0.04133 0.49860 1.00000
  Hf8 Hf 0.97933 0.95867 0.99860 1.00000
  Cu1 Cu 0.43414 0.86829 0.68873 1.00000
  Cu2 Cu 0.56586 0.13171 0.18873 1.00000
  Cu3 Cu 0.14873 0.29747 0.62391 1.00000
  Cu4 Cu 0.85127 0.70253 0.12391 1.00000
  Cu5 Cu 0.64799 0.29599 0.48230 1.00000
  Cu6 Cu 0.35201 0.70401 0.98230 1.00000
  Cu7 Cu 0.30271 0.60542 0.62045 1.00000
  Cu8 Cu 0.69729 0.39458 0.12045 1.00000
  Cu9 Cu 0.34733 0.69467 0.27655 1.00000
  Cu10 Cu 0.65267 0.30533 0.77655 1.00000
  Ge1 Ge 0.77193 0.54385 0.26105 1.00000
  Ge2 Ge 0.42895 0.85789 0.41539 1.00000
  Ge3 Ge 0.77661 0.55322 0.98379 1.00000
  Ge4 Ge 0.22339 0.44678 0.48379 1.00000
  Ge5 Ge 0.43786 0.87572 0.85405 1.00000
  Ge6 Ge 0.56214 0.12428 0.35405 1.00000
  Ge7 Ge 0.43488 0.86975 0.12958 1.00000
  Ge8 Ge 0.56512 0.13025 0.62958 1.00000
  Ge9 Ge 0.11137 0.22274 0.11395 1.00000
  Ge10 Ge 0.88863 0.77726 0.61395 1.00000
  Ge11 Ge 0.57105 0.14211 0.91539 1.00000
  Ge12 Ge 0.22807 0.45615 0.76105 1.00000

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