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MnBe3

Alexandria ALEX

Alex-ID: agm002201303 · 空间群: R-3m (#166)

基础信息

化学式
MnBe3
Alex-ID
agm002201303
元素数
2
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
101.26
ų
晶胞参数 a
4.1681
Å
晶胞参数 b
4.1681
Å
晶胞参数 c
7.1482
Å
α 角
73.02
°
β 角
73.02
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
MnBe3
Be
9.00 · 75.0%
Mn
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0545
eV/atom
形成能
-0.1431
eV/atom
校正后总能量
-62.7618
eV
原始总能量
-62.7618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
4.1305
总磁矩
3.4657
μB

其他信息

原型 ID

AB3_50_spg166

分解产物

MnBe12 MnBe2

计算时间

2018-07-16 22:59:40

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: agm002201303).

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 agm002201303
data_agm002201303
_cell_length_a     4.16811
_cell_length_b     4.16811
_cell_length_c     7.14818
_cell_angle_alpha  73.02352
_cell_angle_beta   73.02352
_cell_angle_gamma  60.01155
_cell_volume       101.26254
_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
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.33387 0.33387 0.99800 1.00000
  Be3 Be 0.66613 0.66613 0.00200 1.00000
  Be4 Be 0.58628 0.07969 0.74738 1.00000
  Be5 Be 0.07969 0.58628 0.74738 1.00000
  Be6 Be 0.58645 0.58645 0.74735 1.00000
  Be7 Be 0.41355 0.41355 0.25265 1.00000
  Be8 Be 0.41372 0.92031 0.25262 1.00000
  Be9 Be 0.92031 0.41372 0.25262 1.00000
  Mn1 Mn 1.00000 1.00000 1.00000 1.00000
  Mn2 Mn 0.14757 0.14757 0.55692 1.00000
  Mn3 Mn 0.85243 0.85243 0.44308 1.00000
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