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MgTe(ClO)6

Alexandria ALEX

Alex-ID: agm005265669 · 空间群: R-3 (#148)

基础信息

化学式
MgTe(ClO)6
Alex-ID
agm005265669
元素数
4
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
297.08
ų
晶胞参数 a
6.8194
Å
晶胞参数 b
6.8194
Å
晶胞参数 c
6.8194
Å
α 角
77.37
°
β 角
77.37
°
γ 角
77.37
°

组成

元素组成(原子分数)
组成信息
化学式
MgTe(ClO)6
Mg
1.00 · 7.1%
Te
1.00 · 7.1%
Cl
6.00 · 42.9%
O
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.6499
eV/atom
形成能
-0.5659
eV/atom
校正后总能量
-49.9315
eV
原始总能量
-45.7177
eV

电子结构

间接带隙
0.8352
eV
直接带隙
0.8793
eV
费米能级态密度
-0.3300
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6D6_42_spg148

分解产物

MgTeO4 MgCl4 Cl2O TeCl4

计算时间

2023-05-06 20:05:23.388450

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: agm005265669).

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 agm005265669
data_agm005265669
_cell_length_a     6.81944
_cell_length_b     6.81944
_cell_length_c     6.81944
_cell_angle_alpha  77.37265
_cell_angle_beta   77.37265
_cell_angle_gamma  77.37265
_cell_volume       297.08196
_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 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15580 0.83670 0.32159 1.00000
  Cl2 Cl 0.83670 0.32159 0.15580 1.00000
  Cl3 Cl 0.32159 0.15580 0.83670 1.00000
  Cl4 Cl 0.84420 0.16330 0.67841 1.00000
  Cl5 Cl 0.16330 0.67841 0.84420 1.00000
  Cl6 Cl 0.67841 0.84420 0.16330 1.00000
  O1 O 0.58565 0.58385 0.76141 1.00000
  O2 O 0.58385 0.76141 0.58565 1.00000
  O3 O 0.76141 0.58565 0.58385 1.00000
  O4 O 0.41435 0.41615 0.23859 1.00000
  O5 O 0.41615 0.23859 0.41435 1.00000
  O6 O 0.23859 0.41435 0.41615 1.00000
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