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MnBeIr

Alexandria ALEX

Alex-ID: agm003044707 · 空间群: P3m1 (#156)

基础信息

化学式
MnBeIr
Alex-ID
agm003044707
元素数
3
位点数
6
空间群
P3m1 (#156)
晶系
trigonal
体积
68.30
ų
晶胞参数 a
3.9742
Å
晶胞参数 b
4.9931
Å
晶胞参数 c
3.9742
Å
α 角
90.00
°
β 角
120.00
°
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
0.1608
eV/atom
形成能
-0.2487
eV/atom
校正后总能量
-45.0056
eV
原始总能量
-45.0056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
5.3993
总磁矩
2.8557
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

MnBe6Ir5 MnBe2Ir Mn3Ir

计算时间

2015-04-18 05:44:52

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: agm003044707).

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 agm003044707
data_agm003044707
_cell_length_a     3.97417
_cell_length_b     4.99312
_cell_length_c     3.97418
_cell_angle_alpha  89.99989
_cell_angle_beta   120.00092
_cell_angle_gamma  89.99572
_cell_volume       68.29552
_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 0.73456 0.71758 0.43775 1.00000
  Be2 Be 0.06800 0.37283 0.10449 1.00000
  Mn1 Mn 0.40104 0.05024 0.77101 1.00000
  Mn2 Mn 0.73453 0.22134 0.43776 1.00000
  Ir1 Ir 0.06783 0.87681 0.10439 1.00000
  Ir2 Ir 0.40135 0.53448 0.77115 1.00000
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