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SmPO4

Alexandria ALEX

Alex-ID: agm005230160 · 空间群: P6_222 (#180)

Alexandria Database API

基础信息

化学式
SmPO4
Alex-ID
agm005230160
元素数
3
位点数
18
空间群
P6_222 (#180)
晶系
hexagonal
体积
275.86
ų
晶胞参数 a
7.0818
Å
晶胞参数 b
7.0818
Å
晶胞参数 c
6.3514
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmPO4
Sm
3.00 · 16.7%
P
3.00 · 16.7%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-3.4603
eV/atom
校正后总能量
-152.1845
eV
原始总能量
-143.7570
eV

电子结构

间接带隙
5.3573
eV
直接带隙
5.3573
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_375_spg180

分解产物

SmPO4

计算时间

2023-05-07 17:29:37.863281

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: agm005230160).

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 agm005230160
data_agm005230160
_cell_length_a     7.08182
_cell_length_b     7.08182
_cell_length_c     6.35142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.86145
_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 0.50059 0.00000 0.66667 1.00000
  Sm2 Sm 0.00000 0.50059 0.33333 1.00000
  Sm3 Sm 0.49941 0.49941 0.00000 1.00000
  P1 P 0.50134 0.00000 0.16667 1.00000
  P2 P 0.00000 0.50134 0.83333 1.00000
  P3 P 0.49866 0.49866 0.50000 1.00000
  O1 O 0.69179 0.55348 0.34966 1.00000
  O2 O 0.55348 0.69179 0.65034 1.00000
  O3 O 0.44380 0.30578 0.65069 1.00000
  O4 O 0.30578 0.44380 0.34931 1.00000
  O5 O 0.44652 0.13831 0.01633 1.00000
  O6 O 0.13831 0.44652 0.98367 1.00000
  O7 O 0.30821 0.86169 0.31700 1.00000
  O8 O 0.86169 0.30821 0.68300 1.00000
  O9 O 0.69422 0.13802 0.31736 1.00000
  O10 O 0.13802 0.69422 0.68264 1.00000
  O11 O 0.55620 0.86198 0.01597 1.00000
  O12 O 0.86198 0.55620 0.98403 1.00000
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