Ho3Bi2Te

Alexandria ALEX

Alex-ID: agm017696516 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ho3Bi2Te

Alex-ID

agm017696516

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

366.62

Å³

晶胞参数 a

7.6670

晶胞参数 b

7.6670

晶胞参数 c

7.6442

α 角

80.42

β 角

99.58

γ 角

59.92

组成

元素组成（原子分数）

组成信息

化学式

Ho3Bi2Te

6.00 · 50.0%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-1.0001

eV/atom

校正后总能量

-61.2800

原始总能量

-61.2800

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

2.3374

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

Ho3Bi2Te

计算时间

2025-01-03 19:24:18

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: agm017696516).

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

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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 agm017696516
data_agm017696516
_cell_length_a     7.66704
_cell_length_b     7.66704
_cell_length_c     7.64424
_cell_angle_alpha  80.41808
_cell_angle_beta   99.58192
_cell_angle_gamma  59.92451
_cell_volume       366.62270
_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 0.08397 0.58416 0.25216 1.00000
  Ho2 Ho 0.24786 0.75214 0.74807 1.00000
  Ho3 Ho 0.91603 0.41584 0.74784 1.00000
  Ho4 Ho 0.58416 0.08397 0.74784 1.00000
  Ho5 Ho 0.41584 0.91603 0.25216 1.00000
  Ho6 Ho 0.75214 0.24786 0.25193 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.83284 0.83284 0.50000 1.00000
  Bi4 Bi 0.16716 0.16716 0.50000 1.00000
  Te1 Te 0.33358 0.33358 0.00000 1.00000
  Te2 Te 0.66642 0.66642 0.00000 1.00000

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