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Mg5Tl4SbRh10

Alexandria ALEX

Alex-ID: agm021124154 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Mg5Tl4SbRh10
Alex-ID
agm021124154
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
329.35
ų
晶胞参数 a
18.7402
Å
晶胞参数 b
18.7402
Å
晶胞参数 c
18.7402
Å
α 角
13.87
°
β 角
13.87
°
γ 角
13.87
°

组成

元素组成（原子分数）
组成信息
化学式
Mg5Tl4SbRh10
Mg
5.00 · 25.0%
Tl
4.00 · 20.0%
Sb
1.00 · 5.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.3550
eV/atom
校正后总能量
-102.1748
eV
原始总能量
-102.1748
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
7.9714
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C5D10_5_spg166

分解产物

Mg5SbRh6 MgRh7 Mg3SbRh4 Tl

计算时间

2024-12-08 17:43:01

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: agm021124154).

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 agm021124154
data_agm021124154
_cell_length_a     18.74016
_cell_length_b     18.74016
_cell_length_c     18.74016
_cell_angle_alpha  13.87459
_cell_angle_beta   13.87459
_cell_angle_gamma  13.87459
_cell_volume       329.34958
_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 0.70095 0.70095 0.70095 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.09988 0.09988 0.09988 1.00000
  Mg4 Mg 0.29905 0.29905 0.29905 1.00000
  Mg5 Mg 0.90012 0.90012 0.90012 1.00000
  Tl1 Tl 0.60032 0.60032 0.60032 1.00000
  Tl2 Tl 0.19999 0.19999 0.19999 1.00000
  Tl3 Tl 0.80001 0.80001 0.80001 1.00000
  Tl4 Tl 0.39968 0.39968 0.39968 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.04722 0.04722 0.04722 1.00000
  Rh2 Rh 0.85017 0.85017 0.85017 1.00000
  Rh3 Rh 0.44954 0.44954 0.44954 1.00000
  Rh4 Rh 0.65198 0.65198 0.65198 1.00000
  Rh5 Rh 0.25044 0.25044 0.25044 1.00000
  Rh6 Rh 0.34802 0.34802 0.34802 1.00000
  Rh7 Rh 0.14983 0.14983 0.14983 1.00000
  Rh8 Rh 0.74956 0.74956 0.74956 1.00000
  Rh9 Rh 0.95278 0.95278 0.95278 1.00000
  Rh10 Rh 0.55046 0.55046 0.55046 1.00000
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