Ca2Ho(ThBi2)3

Alexandria ALEX

Alex-ID: agm034002773 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca2Ho(ThBi2)3

Alex-ID

agm034002773

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

408.52

Å³

晶胞参数 a

10.2228

晶胞参数 b

10.2228

晶胞参数 c

9.1450

α 角

77.71

β 角

102.29

γ 角

154.02

组成

元素组成（原子分数）

组成信息

化学式

Ca2Ho(ThBi2)3

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0039

eV/atom

形成能

-0.7319

eV/atom

校正后总能量

-62.9184

原始总能量

-62.9184

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9497

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CaHo3(ThBi3)2 Ca3Th5Bi8 CaThBi2

计算时间

2025-02-06 22:42:28

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: agm034002773).

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 agm034002773
data_agm034002773
_cell_length_a     10.22277
_cell_length_b     10.22277
_cell_length_c     9.14500
_cell_angle_alpha  77.70791
_cell_angle_beta   102.29209
_cell_angle_gamma  154.02089
_cell_volume       408.52267
_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
  Ca1 Ca 0.83312 0.16688 0.16576 1.00000
  Ca2 Ca 0.16688 0.83312 0.83424 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83161 0.16839 0.66704 1.00000
  Th3 Th 0.16839 0.83161 0.33296 1.00000
  Bi1 Bi 0.33589 0.66411 0.41786 1.00000
  Bi2 Bi 0.66609 0.33391 0.08356 1.00000
  Bi3 Bi 0.66411 0.33589 0.58214 1.00000
  Bi4 Bi 0.99978 0.00022 0.74400 1.00000
  Bi5 Bi 0.00022 0.99978 0.25600 1.00000
  Bi6 Bi 0.33391 0.66609 0.91644 1.00000

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