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Mg6TlRh

Alexandria ALEX

Alex-ID: agm005804649 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mg6TlRh
Alex-ID
agm005804649
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
649.80
ų
晶胞参数 a
7.4492
Å
晶胞参数 b
7.4492
Å
晶胞参数 c
12.5638
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.24
°

组成

元素组成（原子分数）
组成信息
化学式
Mg6TlRh
Mg
24.00 · 75.0%
Tl
4.00 · 12.5%
Rh
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.1488
eV/atom
校正后总能量
-81.9039
eV
原始总能量
-81.9039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
11.3523
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_123_spg65

分解产物

Mg3Rh Mg44Rh7 Mg6Tl2Rh

计算时间

2023-07-24 23:37:42.650161

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: agm005804649).

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 agm005804649
data_agm005804649
_cell_length_a     7.44916
_cell_length_b     7.44916
_cell_length_c     12.56382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.24115
_cell_volume       649.80414
_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 0.75092 0.24908 0.72856 1.00000
  Mg2 Mg 0.10350 0.34659 0.86151 1.00000
  Mg3 Mg 0.89650 0.65341 0.86151 1.00000
  Mg4 Mg 0.24908 0.75092 0.72856 1.00000
  Mg5 Mg 0.65341 0.89650 0.86151 1.00000
  Mg6 Mg 0.34659 0.10350 0.86151 1.00000
  Mg7 Mg 0.50000 0.50000 0.50000 1.00000
  Mg8 Mg 0.89172 0.63467 0.61494 1.00000
  Mg9 Mg 0.63467 0.89172 0.61494 1.00000
  Mg10 Mg 0.75092 0.24908 0.27144 1.00000
  Mg11 Mg 0.10828 0.36533 0.38506 1.00000
  Mg12 Mg 0.89172 0.63467 0.38506 1.00000
  Mg13 Mg 0.24908 0.75092 0.27144 1.00000
  Mg14 Mg 0.63467 0.89172 0.38506 1.00000
  Mg15 Mg 0.36533 0.10828 0.38506 1.00000
  Mg16 Mg 0.50000 0.50000 0.00000 1.00000
  Mg17 Mg 0.89650 0.65341 0.13849 1.00000
  Mg18 Mg 0.65341 0.89650 0.13849 1.00000
  Mg19 Mg 0.00000 0.00000 0.50000 1.00000
  Mg20 Mg 0.36533 0.10828 0.61494 1.00000
  Mg21 Mg 0.10828 0.36533 0.61494 1.00000
  Mg22 Mg 0.00000 0.00000 0.00000 1.00000
  Mg23 Mg 0.34659 0.10350 0.13849 1.00000
  Mg24 Mg 0.10350 0.34659 0.13849 1.00000
  Tl1 Tl 0.73743 0.26257 0.00000 1.00000
  Tl2 Tl 0.26257 0.73743 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.74740 1.00000
  Tl4 Tl 0.50000 0.50000 0.25260 1.00000
  Rh1 Rh 0.74227 0.25773 0.50000 1.00000
  Rh2 Rh 0.25773 0.74227 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.74177 1.00000
  Rh4 Rh 0.00000 0.00000 0.25823 1.00000
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