HoAl8GePt4

Alexandria ALEX

Alex-ID: agm018348366 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

HoAl8GePt4

Alex-ID

agm018348366

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

502.89

Å³

晶胞参数 a

5.8928

晶胞参数 b

5.8928

晶胞参数 c

15.0511

α 角

78.88

β 角

101.12

γ 角

90.22

组成

元素组成（原子分数）

组成信息

化学式

HoAl8GePt4

2.00 · 7.1%

16.00 · 57.1%

2.00 · 7.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8920

eV/atom

校正后总能量

-152.0011

原始总能量

-152.0011

电子结构

间接带隙

0.0000

直接带隙

0.0317

费米能级态密度

10.0900

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_20_spg139

分解产物

HoAl8GePt4

计算时间

2024-12-10 11:39:49

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: agm018348366).

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 agm018348366
data_agm018348366
_cell_length_a     5.89277
_cell_length_b     5.89277
_cell_length_c     15.05106
_cell_angle_alpha  78.87761
_cell_angle_beta   101.12239
_cell_angle_gamma  90.22417
_cell_volume       502.89352
_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
  Ho1 Ho 0.25008 0.25008 0.50000 1.00000
  Ho2 Ho 0.74992 0.74992 0.50000 1.00000
  Al1 Al 0.60054 0.39946 0.68990 1.00000
  Al2 Al 0.39946 0.60054 0.31010 1.00000
  Al3 Al 0.08873 0.91127 0.68985 1.00000
  Al4 Al 0.60150 0.91023 0.69056 1.00000
  Al5 Al 0.91023 0.60150 0.30944 1.00000
  Al6 Al 0.91127 0.08873 0.31015 1.00000
  Al7 Al 0.39850 0.08977 0.30944 1.00000
  Al8 Al 0.08977 0.39850 0.69056 1.00000
  Al9 Al 0.69780 0.30220 0.89660 1.00000
  Al10 Al 0.30220 0.69780 0.10340 1.00000
  Al11 Al 0.20010 0.79990 0.89657 1.00000
  Al12 Al 0.69577 0.80174 0.89570 1.00000
  Al13 Al 0.80174 0.69577 0.10430 1.00000
  Al14 Al 0.79990 0.20010 0.10343 1.00000
  Al15 Al 0.30423 0.19826 0.10430 1.00000
  Al16 Al 0.19826 0.30423 0.89570 1.00000
  Ge1 Ge 0.70803 0.29197 0.41751 1.00000
  Ge2 Ge 0.29197 0.70803 0.58249 1.00000
  Pt1 Pt 0.79395 0.20605 0.58723 1.00000
  Pt2 Pt 0.20605 0.79395 0.41277 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.39526 0.10501 0.79113 1.00000
  Pt5 Pt 0.60474 0.89499 0.20887 1.00000
  Pt6 Pt 0.89499 0.60474 0.79113 1.00000
  Pt7 Pt 0.10501 0.39526 0.20887 1.00000
  Pt8 Pt 0.50000 0.50000 0.00000 1.00000

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