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PmPa(SiO4)2

Alexandria ALEX

Alex-ID: agm004886783 · 空间群: I-4m2 (#119)

基础信息

化学式
PmPa(SiO4)2
Alex-ID
agm004886783
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
155.65
ų
晶胞参数 a
5.8890
Å
晶胞参数 b
5.8890
Å
晶胞参数 c
5.8890
Å
α 角
106.29
°
β 角
106.29
°
γ 角
116.04
°

组成

元素组成(原子分数)
组成信息
化学式
PmPa(SiO4)2
Pm
1.00 · 8.3%
Pa
1.00 · 8.3%
Si
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
-3.6875
eV/atom
校正后总能量
-109.0114
eV
原始总能量
-103.3930
eV

电子结构

间接带隙
2.8515
eV
直接带隙
2.9147
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_111_spg119

分解产物

PmPaO4 SiO2

计算时间

2023-01-07 19:33:45.034091

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: agm004886783).

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 agm004886783
data_agm004886783
_cell_length_a     5.88895
_cell_length_b     5.88895
_cell_length_c     5.88895
_cell_angle_alpha  106.28947
_cell_angle_beta   106.28947
_cell_angle_gamma  116.04133
_cell_volume       155.64663
_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 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  O1 O 0.40181 0.08616 0.31565 1.00000
  O2 O 0.32394 0.49718 0.17324 1.00000
  O3 O 0.32394 0.15070 0.82676 1.00000
  O4 O 0.77052 0.08616 0.68435 1.00000
  O5 O 0.84930 0.67606 0.17324 1.00000
  O6 O 0.91384 0.22948 0.31565 1.00000
  O7 O 0.91384 0.59819 0.68435 1.00000
  O8 O 0.50282 0.67606 0.82676 1.00000
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