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Mg2PaAsO8

Alexandria ALEX

Alex-ID: agm004902467 · 空间群: Cmmm (#65)

基础信息

化学式
Mg2PaAsO8
Alex-ID
agm004902467
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
142.63
ų
晶胞参数 a
4.6705
Å
晶胞参数 b
4.6793
Å
晶胞参数 c
6.5269
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.88
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2PaAsO8
Mg
2.00 · 16.7%
Pa
1.00 · 8.3%
As
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2137
eV/atom
形成能
-2.6004
eV/atom
校正后总能量
-88.2082
eV
原始总能量
-82.5899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
5.7066
总磁矩
1.8098
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

MgO8 PaAsO5 Mg3(AsO4)2 MgPa2O6

计算时间

2023-01-04 08:36:49.150056

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: agm004902467).

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 agm004902467
data_agm004902467
_cell_length_a     4.67050
_cell_length_b     4.67929
_cell_length_c     6.52688
_cell_angle_alpha  89.99966
_cell_angle_beta   89.99999
_cell_angle_gamma  90.88133
_cell_volume       142.62575
_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
  Mg1 Mg 0.50002 0.50003 0.76549 1.00000
  Mg2 Mg 0.49998 0.49997 0.23451 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18898 0.80988 0.21029 1.00000
  O2 O 0.72043 0.72211 0.00002 1.00000
  O3 O 0.81107 0.19015 0.21030 1.00000
  O4 O 0.81102 0.19012 0.78971 1.00000
  O5 O 0.27957 0.27789 0.99998 1.00000
  O6 O 0.18893 0.80985 0.78970 1.00000
  O7 O 0.68955 0.69130 0.49999 1.00000
  O8 O 0.31045 0.30870 0.50001 1.00000
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