Ho5Th3Al2

Alexandria ALEX

Alex-ID: agm012409522 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ho5Th3Al2

Alex-ID

agm012409522

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

571.93

Å³

晶胞参数 a

8.0214

晶胞参数 b

8.6819

晶胞参数 c

9.2175

α 角

74.11

β 角

82.81

γ 角

67.92

组成

元素组成（原子分数）

组成信息

化学式

Ho5Th3Al2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1043

eV/atom

形成能

-0.0754

eV/atom

校正后总能量

-106.8104

原始总能量

-106.8104

电子结构

间接带隙

0.0000

直接带隙

0.0390

费米能级态密度

22.2058

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_312_spg2

分解产物

Ho2Al HoTh Th

计算时间

2024-05-28 06:24:46.840318

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: agm012409522).

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 agm012409522
data_agm012409522
_cell_length_a     8.02138
_cell_length_b     8.68188
_cell_length_c     9.21750
_cell_angle_alpha  74.11175
_cell_angle_beta   82.81323
_cell_angle_gamma  67.91982
_cell_volume       571.93279
_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 0.49391 0.34653 0.29776 1.00000
  Ho2 Ho 0.50609 0.65347 0.70224 1.00000
  Ho3 Ho 0.77990 0.54978 0.96933 1.00000
  Ho4 Ho 0.26673 0.08960 0.52918 1.00000
  Ho5 Ho 0.22010 0.45022 0.03067 1.00000
  Ho6 Ho 0.73327 0.91040 0.47082 1.00000
  Ho7 Ho 0.09119 0.14870 0.89027 1.00000
  Ho8 Ho 0.90881 0.85130 0.10973 1.00000
  Ho9 Ho 0.67375 0.61449 0.32724 1.00000
  Ho10 Ho 0.32625 0.38551 0.67276 1.00000
  Th1 Th 0.94762 0.20115 0.24945 1.00000
  Th2 Th 0.05238 0.79885 0.75055 1.00000
  Th3 Th 0.79750 0.23985 0.60671 1.00000
  Th4 Th 0.20250 0.76015 0.39329 1.00000
  Th5 Th 0.42785 0.02444 0.16706 1.00000
  Th6 Th 0.57215 0.97556 0.83294 1.00000
  Al1 Al 0.65013 0.25528 0.96340 1.00000
  Al2 Al 0.34987 0.74472 0.03660 1.00000
  Al3 Al 0.07343 0.46651 0.36529 1.00000
  Al4 Al 0.92657 0.53349 0.63471 1.00000

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