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MgPa4O10

Alexandria ALEX

Alex-ID: agm005994735 · 空间群: I4/m (#87)

基础信息

化学式
MgPa4O10
Alex-ID
agm005994735
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
195.52
ų
晶胞参数 a
5.3834
Å
晶胞参数 b
6.6004
Å
晶胞参数 c
6.6004
Å
α 角
80.43
°
β 角
65.93
°
γ 角
65.93
°

组成

元素组成(原子分数)
组成信息
化学式
MgPa4O10
Mg
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-3.9516
eV/atom
校正后总能量
-148.4448
eV
原始总能量
-141.4219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
9.6949
总磁矩
2.0580
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

MgPa3O8 PaO2

计算时间

2023-08-08 10:02:42.766571

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: agm005994735).

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 agm005994735
data_agm005994735
_cell_length_a     5.38341
_cell_length_b     6.60037
_cell_length_c     6.60037
_cell_angle_alpha  80.42665
_cell_angle_beta   65.93258
_cell_angle_gamma  65.93258
_cell_volume       195.52339
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.39786 0.80638 0.39791 1.00000
  Pa2 Pa 0.79576 0.60209 0.80638 1.00000
  Pa3 Pa 0.20424 0.39791 0.19362 1.00000
  Pa4 Pa 0.60214 0.19362 0.60209 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.64764 0.30223 0.89838 1.00000
  O3 O 0.05013 0.10162 0.30223 1.00000
  O4 O 0.45397 0.89838 0.69777 1.00000
  O5 O 0.84826 0.69777 0.10162 1.00000
  O6 O 0.35236 0.69777 0.10162 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15174 0.30223 0.89838 1.00000
  O9 O 0.54603 0.10162 0.30223 1.00000
  O10 O 0.94987 0.89838 0.69777 1.00000
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