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Th3Mg7Tl4

Alexandria ALEX

Alex-ID: agm005704091 · 空间群: C2/m (#12)

基础信息

化学式
Th3Mg7Tl4
Alex-ID
agm005704091
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
358.44
ų
晶胞参数 a
4.7082
Å
晶胞参数 b
8.9890
Å
晶胞参数 c
9.3495
Å
α 角
72.93
°
β 角
75.42
°
γ 角
74.82
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Mg7Tl4
Th
3.00 · 21.4%
Mg
7.00 · 50.0%
Tl
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-0.0979
eV/atom
校正后总能量
-44.2650
eV
原始总能量
-44.2650
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
6.9251
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

ThMg3Tl2 ThMgTl Mg

计算时间

2023-06-29 17:04:07.091716

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: agm005704091).

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 agm005704091
data_agm005704091
_cell_length_a     4.70821
_cell_length_b     8.98899
_cell_length_c     9.34946
_cell_angle_alpha  72.93210
_cell_angle_beta   75.41652
_cell_angle_gamma  74.81791
_cell_volume       358.43743
_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 0.30476 0.18745 0.20302 1.00000
  Th2 Th 0.69524 0.81255 0.79698 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32951 0.82452 0.51646 1.00000
  Mg2 Mg 0.48968 0.20397 0.81666 1.00000
  Mg3 Mg 0.84256 0.38182 0.93306 1.00000
  Mg4 Mg 0.67049 0.17548 0.48354 1.00000
  Mg5 Mg 0.15744 0.61818 0.06694 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51032 0.79603 0.18334 1.00000
  Tl1 Tl 0.64971 0.45702 0.24356 1.00000
  Tl2 Tl 0.35029 0.54298 0.75644 1.00000
  Tl3 Tl 0.87837 0.90191 0.34135 1.00000
  Tl4 Tl 0.12163 0.09809 0.65865 1.00000
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