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Ca2Mn5B4

Alexandria ALEX

Alex-ID: agm002137342 · 空间群: Fmmm (#69)

基础信息

化学式
Ca2Mn5B4
Alex-ID
agm002137342
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
139.96
ų
晶胞参数 a
5.2444
Å
晶胞参数 b
5.5385
Å
晶胞参数 c
6.0668
Å
α 角
78.18
°
β 角
64.39
°
γ 角
61.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Mn5B4
Ca
2.00 · 18.2%
Mn
5.00 · 45.5%
B
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2269
eV/atom
形成能
-0.1505
eV/atom
校正后总能量
-78.2169
eV
原始总能量
-78.2169
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.0792
总磁矩
10.1719
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

Mn2B MnB Ca

计算时间

2023-03-24 07:54:21.061875

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: agm002137342).

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 agm002137342
data_agm002137342
_cell_length_a     5.24441
_cell_length_b     5.53845
_cell_length_c     6.06677
_cell_angle_alpha  78.18135
_cell_angle_beta   64.38622
_cell_angle_gamma  61.73767
_cell_volume       139.95569
_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
  Ca1 Ca 0.85074 1.00000 0.29859 1.00000
  Ca2 Ca 0.14926 0.00000 0.70141 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.25006 0.49984 0.50003 1.00000
  Mn5 Mn 0.74994 0.50016 0.49997 1.00000
  B1 B 0.79208 0.68021 0.73603 1.00000
  B2 B 0.20792 0.31979 0.26397 1.00000
  B3 B 0.52784 0.68019 0.26398 1.00000
  B4 B 0.47216 0.31981 0.73602 1.00000
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