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Ca2Sc4P3O2

Alexandria ALEX

Alex-ID: agm004489529 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2Sc4P3O2
Alex-ID
agm004489529
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
198.92
ų
晶胞参数 a
4.2384
Å
晶胞参数 b
4.2384
Å
晶胞参数 c
11.4717
Å
α 角
100.65
°
β 角
100.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Sc4P3O2
Ca
2.00 · 18.2%
Sc
4.00 · 36.4%
P
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-2.0209
eV/atom
校正后总能量
-77.7066
eV
原始总能量
-76.3020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6428
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C3D4_42_spg139

分解产物

CaO Sc3P2 ScP

计算时间

2022-06-18 05:25:33.329291

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: agm004489529).

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 agm004489529
data_agm004489529
_cell_length_a     4.23838
_cell_length_b     4.23838
_cell_length_c     11.47171
_cell_angle_alpha  100.64549
_cell_angle_beta   100.64549
_cell_angle_gamma  90.00000
_cell_volume       198.91931
_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
  Ca1 Ca 0.30285 0.30285 0.60569 1.00000
  Ca2 Ca 0.69715 0.69715 0.39431 1.00000
  Sc1 Sc 0.42252 0.92252 0.84504 1.00000
  Sc2 Sc 0.92252 0.42252 0.84504 1.00000
  Sc3 Sc 0.07748 0.57748 0.15496 1.00000
  Sc4 Sc 0.57748 0.07748 0.15496 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.16759 0.16759 0.33519 1.00000
  P3 P 0.83241 0.83241 0.66481 1.00000
  O1 O 0.41108 0.41108 0.82217 1.00000
  O2 O 0.58892 0.58892 0.17783 1.00000
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