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Pm4PaO10

Alexandria ALEX

Alex-ID: agm005995270 · 空间群: C2/m (#12)

基础信息

化学式
Pm4PaO10
Alex-ID
agm005995270
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
214.89
ų
晶胞参数 a
5.6640
Å
晶胞参数 b
6.6615
Å
晶胞参数 c
6.9070
Å
α 角
82.38
°
β 角
65.80
°
γ 角
64.85
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4PaO10
Pm
4.00 · 26.7%
Pa
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.1503
eV/atom
形成能
-3.5181
eV/atom
校正后总能量
-130.8549
eV
原始总能量
-123.8320
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
9.4189
总磁矩
3.0843
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PmPaO4 PmO2

计算时间

2023-08-08 10:44:57.238759

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: agm005995270).

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 agm005995270
data_agm005995270
_cell_length_a     5.66399
_cell_length_b     6.66150
_cell_length_c     6.90699
_cell_angle_alpha  82.37845
_cell_angle_beta   65.79771
_cell_angle_gamma  64.84997
_cell_volume       214.89129
_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
  Pm1 Pm 0.40039 0.80382 0.39459 1.00000
  Pm2 Pm 0.80048 0.59526 0.80440 1.00000
  Pm3 Pm 0.19952 0.40474 0.19560 1.00000
  Pm4 Pm 0.59961 0.19618 0.60541 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25167 0.49938 0.49964 1.00000
  O2 O 0.66695 0.28125 0.90705 1.00000
  O3 O 0.03937 0.10457 0.29320 1.00000
  O4 O 0.43797 0.89540 0.70652 1.00000
  O5 O 0.85469 0.71905 0.09341 1.00000
  O6 O 0.33305 0.71875 0.09295 1.00000
  O7 O 0.74832 0.50062 0.50036 1.00000
  O8 O 0.14531 0.28095 0.90659 1.00000
  O9 O 0.56203 0.10460 0.29348 1.00000
  O10 O 0.96063 0.89543 0.70680 1.00000
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