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Ac2MnBePt6

Alexandria ALEX

Alex-ID: agm004926432 · 空间群: R-3m (#166)

基础信息

化学式
Ac2MnBePt6
Alex-ID
agm004926432
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
199.66
ų
晶胞参数 a
6.0442
Å
晶胞参数 b
7.2018
Å
晶胞参数 c
7.1657
Å
α 角
50.04
°
β 角
65.07
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2MnBePt6
Ac
2.00 · 20.0%
Mn
1.00 · 10.0%
Be
1.00 · 10.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0886
eV/atom
形成能
-0.7324
eV/atom
校正后总能量
-64.9644
eV
原始总能量
-64.9644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
2.8612
总磁矩
3.9426
μB

其他信息

原型 ID

ABC2D6_413_spg2

分解产物

Ac3Mn2Pt7 AcPt3 MnBePt2 AcBe2Pt3

计算时间

2022-07-21 13:40:03.681329

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: agm004926432).

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 agm004926432
data_agm004926432
_cell_length_a     6.04415
_cell_length_b     7.20182
_cell_length_c     7.16572
_cell_angle_alpha  50.03563
_cell_angle_beta   65.07196
_cell_angle_gamma  90.00636
_cell_volume       199.65844
_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
  Ac1 Ac 0.72293 0.27613 0.55424 1.00000
  Ac2 Ac 0.27708 0.72387 0.44575 1.00000
  Mn1 Mn 1.00000 1.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25914 0.19865 0.48171 1.00000
  Pt2 Pt 0.79677 0.74005 0.94365 1.00000
  Pt3 Pt 0.25969 0.74009 0.94377 1.00000
  Pt4 Pt 0.74031 0.25991 0.05623 1.00000
  Pt5 Pt 0.20323 0.25995 0.05636 1.00000
  Pt6 Pt 0.74086 0.80135 0.51829 1.00000
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