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MnRe2B

Alexandria ALEX

Alex-ID: agm005708602 · 空间群: Immm (#71)

基础信息

化学式
MnRe2B
Alex-ID
agm005708602
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
99.56
ų
晶胞参数 a
4.0884
Å
晶胞参数 b
4.9431
Å
晶胞参数 c
6.3811
Å
α 角
58.87
°
β 角
71.32
°
γ 角
65.57
°

组成

元素组成(原子分数)
组成信息
化学式
MnRe2B
Mn
2.00 · 25.0%
Re
4.00 · 50.0%
B
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2515
eV/atom
形成能
0.0021
eV/atom
校正后总能量
-81.4695
eV
原始总能量
-81.4695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
5.8187
总磁矩
4.1688
μB

其他信息

原型 ID

ABC2_4274_spg44

分解产物

Mn7Re6 Re3B MnB

计算时间

2023-07-11 19:58:26.701895

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: agm005708602).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005708602
data_agm005708602
_cell_length_a     4.08837
_cell_length_b     4.94305
_cell_length_c     6.38110
_cell_angle_alpha  58.86975
_cell_angle_beta   71.31595
_cell_angle_gamma  65.57221
_cell_volume       99.56037
_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 0.49971 0.25000 0.75000 1.00000
  Mn2 Mn 0.50029 0.75000 0.25000 1.00000
  Re1 Re 0.18312 0.22529 0.40857 1.00000
  Re2 Re 0.81688 0.77471 0.59143 1.00000
  Re3 Re 0.18303 0.72529 0.90857 1.00000
  Re4 Re 0.81697 0.27471 0.09143 1.00000
  B1 B 0.00040 0.75000 0.25000 1.00000
  B2 B 0.99960 0.25000 0.75000 1.00000
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