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MnBeIr

Alexandria ALEX

Alex-ID: agm003044729 · 空间群: Cmcm (#63)

基础信息

化学式
MnBeIr
Alex-ID
agm003044729
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
71.01
ų
晶胞参数 a
4.0283
Å
晶胞参数 b
4.0659
Å
晶胞参数 c
4.7807
Å
α 角
90.00
°
β 角
65.08
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnBeIr
Be
2.00 · 33.3%
Mn
2.00 · 33.3%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1396
eV/atom
形成能
-0.2699
eV/atom
校正后总能量
-45.1330
eV
原始总能量
-45.1330
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3282
eV
费米能级态密度
2.4671
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC_84_spg12

分解产物

MnBe6Ir5 MnBe2Ir Mn3Ir

计算时间

2023-03-28 09:16:59.650792

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: agm003044729).

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 agm003044729
data_agm003044729
_cell_length_a     4.02828
_cell_length_b     4.06591
_cell_length_c     4.78071
_cell_angle_alpha  89.99524
_cell_angle_beta   65.07528
_cell_angle_gamma  90.00070
_cell_volume       71.00857
_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 0.18675 0.58686 0.94741 1.00000
  Be2 Be 0.37669 0.08656 0.56617 1.00000
  Mn1 Mn 0.84919 0.58722 0.62245 1.00000
  Mn2 Mn 0.71465 0.08719 0.89071 1.00000
  Ir1 Ir 0.52726 0.58711 0.26633 1.00000
  Ir2 Ir 0.03663 0.08718 0.24685 1.00000
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