导航

HEAS Data Platform · 材料科学计算数据库

Mg3Ta3Tl8

Alexandria ALEX

Alex-ID: agm008912239 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Mg3Ta3Tl8
Alex-ID
agm008912239
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
349.89
ų
晶胞参数 a
10.7194
Å
晶胞参数 b
10.7194
Å
晶胞参数 c
10.7194
Å
α 角
163.31
°
β 角
92.20
°
γ 角
90.21
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Ta3Tl8
Mg
3.00 · 21.4%
Ta
3.00 · 21.4%
Tl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.4003
eV/atom
形成能
0.3849
eV/atom
校正后总能量
-53.8828
eV
原始总能量
-53.8828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.4112
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_74_spg71

分解产物

Tl Ta Mg2Tl

计算时间

2024-07-10 11:20:13.374359

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: agm008912239).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008912239
data_agm008912239
_cell_length_a     10.71937
_cell_length_b     10.71937
_cell_length_c     10.71937
_cell_angle_alpha  163.31240
_cell_angle_beta   92.19974
_cell_angle_gamma  90.21383
_cell_volume       349.89042
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.32249 0.82249 0.50000 1.00000
  Mg3 Mg 0.67751 0.17751 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.81422 0.00000 0.81422 1.00000
  Ta3 Ta 0.18578 0.00000 0.18578 1.00000
  Tl1 Tl 0.43960 0.61440 0.82519 1.00000
  Tl2 Tl 0.56040 0.38560 0.17481 1.00000
  Tl3 Tl 0.21079 0.38560 0.82519 1.00000
  Tl4 Tl 0.78921 0.61440 0.17481 1.00000
  Tl5 Tl 0.26601 0.65982 0.60620 1.00000
  Tl6 Tl 0.73399 0.34018 0.39380 1.00000
  Tl7 Tl 0.94638 0.34018 0.60620 1.00000
  Tl8 Tl 0.05362 0.65982 0.39380 1.00000
获取直接链接