Mg2TlH3

Alexandria ALEX

Alex-ID: agm071241881 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Mg2TlH3

Alex-ID

agm071241881

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

564.78

Å³

晶胞参数 a

8.2659

晶胞参数 b

8.2659

晶胞参数 c

8.2659

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

Mg2TlH3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.5599

eV/atom

形成能

0.3453

eV/atom

校正后总能量

-52.8118

原始总能量

-52.8118

电子结构

间接带隙

0.1846

直接带隙

0.1846

费米能级态密度

5.6623

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_205_spg213

分解产物

Mg2Tl Tl MgH2

计算时间

2024-10-14 12:11:54.910058

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: agm071241881).

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 agm071241881
data_agm071241881
_cell_length_a     8.26595
_cell_length_b     8.26595
_cell_length_c     8.26595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.77820
_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 0.72317 0.72317 0.72317 1.00000
  Mg2 Mg 0.77683 0.27683 0.22317 1.00000
  Mg3 Mg 0.27683 0.22317 0.77683 1.00000
  Mg4 Mg 0.22317 0.77683 0.27683 1.00000
  Mg5 Mg 0.97317 0.47317 0.02683 1.00000
  Mg6 Mg 0.52683 0.52683 0.52683 1.00000
  Mg7 Mg 0.47317 0.02683 0.97317 1.00000
  Mg8 Mg 0.02683 0.97317 0.47317 1.00000
  Tl1 Tl 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.75218 0.49782 1.00000
  H2 H 0.37500 0.24782 0.99782 1.00000
  H3 H 0.87500 0.25218 0.00218 1.00000
  H4 H 0.62500 0.74782 0.50218 1.00000
  H5 H 0.49782 0.12500 0.75218 1.00000
  H6 H 0.99782 0.37500 0.24782 1.00000
  H7 H 0.00218 0.87500 0.25218 1.00000
  H8 H 0.50218 0.62500 0.74782 1.00000
  H9 H 0.75218 0.49782 0.12500 1.00000
  H10 H 0.24782 0.99782 0.37500 1.00000
  H11 H 0.25218 0.00218 0.87500 1.00000
  H12 H 0.74782 0.50218 0.62500 1.00000

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