Ho11Tl9Ir4

Alexandria ALEX

Alex-ID: agm005736033 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ho11Tl9Ir4

Alex-ID

agm005736033

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

596.19

Å³

晶胞参数 a

3.7057

晶胞参数 b

13.1940

晶胞参数 c

13.1940

α 角

112.45

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

Ho11Tl9Ir4

11.00 · 45.8%

9.00 · 37.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-0.5370

eV/atom

校正后总能量

-119.9934

原始总能量

-119.9934

电子结构

间接带隙

0.0000

直接带隙

0.0102

费米能级态密度

11.9162

总磁矩

0.0001

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

HoTl Ho2TlIr HoTl3

计算时间

2023-07-10 21:37:26.243910

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: agm005736033).

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 agm005736033
data_agm005736033
_cell_length_a     3.70573
_cell_length_b     13.19402
_cell_length_c     13.19402
_cell_angle_alpha  112.45398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.19394
_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 0.00000 0.58203 0.91584 1.00000
  Ho2 Ho 0.00000 0.41797 0.08416 1.00000
  Ho3 Ho 0.00000 0.91584 0.58203 1.00000
  Ho4 Ho 0.00000 0.08416 0.41797 1.00000
  Ho5 Ho 0.00000 0.62586 0.37414 1.00000
  Ho6 Ho 0.00000 0.37414 0.62586 1.00000
  Ho7 Ho 0.00000 0.83698 0.16302 1.00000
  Ho8 Ho 0.00000 0.16302 0.83698 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.00000 0.68798 0.68798 1.00000
  Ho11 Ho 0.00000 0.31202 0.31202 1.00000
  Tl1 Tl 0.50000 0.63170 0.15062 1.00000
  Tl2 Tl 0.50000 0.36830 0.84938 1.00000
  Tl3 Tl 0.50000 0.15062 0.63170 1.00000
  Tl4 Tl 0.50000 0.84938 0.36830 1.00000
  Tl5 Tl 0.50000 0.78485 0.93180 1.00000
  Tl6 Tl 0.50000 0.21515 0.06820 1.00000
  Tl7 Tl 0.50000 0.93180 0.78485 1.00000
  Tl8 Tl 0.50000 0.06820 0.21515 1.00000
  Tl9 Tl 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.54994 0.75060 1.00000
  Ir2 Ir 0.50000 0.45006 0.24940 1.00000
  Ir3 Ir 0.50000 0.75060 0.54994 1.00000
  Ir4 Ir 0.50000 0.24940 0.45006 1.00000

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