CaTb3(ThAs3)2

Alexandria ALEX

Alex-ID: agm044494333 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaTb3(ThAs3)2

Alex-ID

agm044494333

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

314.24

Å³

晶胞参数 a

7.2731

晶胞参数 b

7.2731

晶胞参数 c

7.2726

α 角

80.39

β 角

99.61

γ 角

60.05

组成

元素组成（原子分数）

组成信息

化学式

CaTb3(ThAs3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-1.4652

eV/atom

校正后总能量

-76.2233

原始总能量

-76.2233

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.3253

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Tb3ThAs4 CaThAs2

计算时间

2025-02-22 22:35:03

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: agm044494333).

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 agm044494333
data_agm044494333
_cell_length_a     7.27314
_cell_length_b     7.27314
_cell_length_c     7.27257
_cell_angle_alpha  80.38735
_cell_angle_beta   99.61265
_cell_angle_gamma  60.05481
_cell_volume       314.24388
_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 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.16568 0.16568 0.00000 1.00000
  Tb2 Tb 0.83432 0.83432 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33290 0.33290 0.50000 1.00000
  Th2 Th 0.66710 0.66710 0.50000 1.00000
  As1 As 0.42139 0.91476 0.75518 1.00000
  As2 As 0.25109 0.74891 0.24376 1.00000
  As3 As 0.57861 0.08524 0.24482 1.00000
  As4 As 0.08524 0.57861 0.75518 1.00000
  As5 As 0.74891 0.25109 0.75624 1.00000
  As6 As 0.91476 0.42139 0.24482 1.00000

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