Ca3HoTl4

Alexandria ALEX

Alex-ID: agm017374326 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Ca3HoTl4

Alex-ID

agm017374326

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

229.59

Å³

晶胞参数 a

3.8467

晶胞参数 b

5.4596

晶胞参数 c

10.9322

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3HoTl4

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-0.4090

eV/atom

校正后总能量

-23.3221

原始总能量

-23.3221

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.7815

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_37_spg47

分解产物

Ca2HoTl3 Ca5HoTl6

计算时间

2025-01-02 05:26:36

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: agm017374326).

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 agm017374326
data_agm017374326
_cell_length_a     3.84671
_cell_length_b     5.45960
_cell_length_c     10.93216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.59168
_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 0.50000 0.00000 0.75172 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.24828 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.25551 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.74449 1.00000

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