Th2Zn2SnIr5

Alexandria ALEX

Alex-ID: agm005137366 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Th2Zn2SnIr5

Alex-ID

agm005137366

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

363.08

Å³

晶胞参数 a

3.8028

晶胞参数 b

9.7712

晶胞参数 c

9.7712

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

Th2Zn2SnIr5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-0.5629

eV/atom

校正后总能量

-142.6767

原始总能量

-142.6767

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.5177

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Th3Zn2Ir7 Zn2Ir Sn2Ir ThSnIr

计算时间

2022-07-15 06:40:00.527257

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: agm005137366).

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 agm005137366
data_agm005137366
_cell_length_a     3.80281
_cell_length_b     9.77120
_cell_length_c     9.77120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.07843
_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
  Th1 Th 0.00000 0.67621 0.17621 1.00000
  Th2 Th 0.00000 0.32379 0.82379 1.00000
  Th3 Th 0.00000 0.17621 0.32379 1.00000
  Th4 Th 0.00000 0.82379 0.67621 1.00000
  Zn1 Zn 0.00000 0.12008 0.62008 1.00000
  Zn2 Zn 0.00000 0.87992 0.37992 1.00000
  Zn3 Zn 0.00000 0.62008 0.87992 1.00000
  Zn4 Zn 0.00000 0.37992 0.12008 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.20943 0.06996 1.00000
  Ir2 Ir 0.50000 0.79057 0.93004 1.00000
  Ir3 Ir 0.50000 0.06996 0.79057 1.00000
  Ir4 Ir 0.50000 0.70943 0.43004 1.00000
  Ir5 Ir 0.50000 0.93004 0.20943 1.00000
  Ir6 Ir 0.50000 0.29057 0.56996 1.00000
  Ir7 Ir 0.50000 0.56996 0.70943 1.00000
  Ir8 Ir 0.50000 0.43004 0.29057 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000

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