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Mn2TlB2Rh5

Alexandria ALEX

Alex-ID: agm005138331 · 空间群: P4/mbm (#127)

基础信息

化学式
Mn2TlB2Rh5
Alex-ID
agm005138331
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
276.72
ų
晶胞参数 a
2.9804
Å
晶胞参数 b
9.6358
Å
晶胞参数 c
9.6358
Å
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
Mn2TlB2Rh5
Mn
4.00 · 20.0%
Tl
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0402
eV/atom
形成能
-0.2165
eV/atom
校正后总能量
-145.9649
eV
原始总能量
-145.9649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
4.4989
总磁矩
18.6336
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

B4Rh5 Tl5B4Rh9 MnB MnRh

计算时间

2022-07-14 13:54:23.219468

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: agm005138331).

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 agm005138331
data_agm005138331
_cell_length_a     2.98040
_cell_length_b     9.63576
_cell_length_c     9.63576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.72409
_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
  Mn1 Mn 0.00000 0.67663 0.17663 1.00000
  Mn2 Mn 0.00000 0.32337 0.82337 1.00000
  Mn3 Mn 0.00000 0.17663 0.32337 1.00000
  Mn4 Mn 0.00000 0.82337 0.67663 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12268 0.62268 1.00000
  B2 B 0.00000 0.87732 0.37732 1.00000
  B3 B 0.00000 0.62268 0.87732 1.00000
  B4 B 0.00000 0.37732 0.12268 1.00000
  Rh1 Rh 0.50000 0.22656 0.07169 1.00000
  Rh2 Rh 0.50000 0.77344 0.92831 1.00000
  Rh3 Rh 0.50000 0.07169 0.77344 1.00000
  Rh4 Rh 0.50000 0.72656 0.42831 1.00000
  Rh5 Rh 0.50000 0.92831 0.22656 1.00000
  Rh6 Rh 0.50000 0.27344 0.57169 1.00000
  Rh7 Rh 0.50000 0.57169 0.72656 1.00000
  Rh8 Rh 0.50000 0.42831 0.27344 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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