导航

HEAS Data Platform · 材料科学计算数据库

Sm5Pa2O12

Alexandria ALEX

Alex-ID: agm003368614 · 空间群: C2/m (#12)

基础信息

化学式
Sm5Pa2O12
Alex-ID
agm003368614
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
305.59
ų
晶胞参数 a
6.3463
Å
晶胞参数 b
7.1825
Å
晶胞参数 c
7.8448
Å
α 角
105.84
°
β 角
90.00
°
γ 角
116.22
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5Pa2O12
Sm
5.00 · 26.3%
Pa
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1644
eV/atom
形成能
-3.8265
eV/atom
校正后总能量
-174.8173
eV
原始总能量
-166.3898
eV

电子结构

间接带隙
0.2233
eV
直接带隙
0.2255
eV
费米能级态密度
2.4389
总磁矩
1.0393
μB

其他信息

原型 ID

A2B5C12_4_spg12

分解产物

SmPaO4 Sm2O3 Pa

计算时间

2022-02-07 08:02:54.741878

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: agm003368614).

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 agm003368614
data_agm003368614
_cell_length_a     6.34629
_cell_length_b     7.18247
_cell_length_c     7.84485
_cell_angle_alpha  105.83905
_cell_angle_beta   90.00000
_cell_angle_gamma  116.21815
_cell_volume       305.58847
_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
  Sm1 Sm 0.29522 0.59043 0.63387 1.00000
  Sm2 Sm 0.30679 0.61358 0.18424 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69321 0.38642 0.81576 1.00000
  Sm5 Sm 0.70478 0.40957 0.36613 1.00000
  Pa1 Pa 0.76645 0.00000 0.00000 1.00000
  Pa2 Pa 0.23355 1.00000 1.00000 1.00000
  O1 O 0.99358 0.98716 0.20931 1.00000
  O2 O 0.09576 0.65387 0.90363 1.00000
  O3 O 0.55811 0.65387 0.90363 1.00000
  O4 O 0.09852 0.68993 0.42971 1.00000
  O5 O 0.59141 0.68993 0.42971 1.00000
  O6 O 0.50414 0.00827 0.81471 1.00000
  O7 O 0.49586 0.99173 0.18529 1.00000
  O8 O 0.90148 0.31007 0.57029 1.00000
  O9 O 0.40859 0.31007 0.57029 1.00000
  O10 O 0.90424 0.34613 0.09637 1.00000
  O11 O 0.44189 0.34613 0.09637 1.00000
  O12 O 0.00642 0.01284 0.79069 1.00000
获取直接链接