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KScPCO7

Alexandria ALEX

Alex-ID: agm011315134 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
KScPCO7
Alex-ID
agm011315134
元素数
5
位点数
22
空间群
Pmmn (#59)
晶系
orthorhombic
体积
378.63
ų
晶胞参数 a
5.7699
Å
晶胞参数 b
6.6975
Å
晶胞参数 c
9.7979
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KScPCO7
K
2.00 · 9.1%
Sc
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0748
eV/atom
形成能
-2.6257
eV/atom
校正后总能量
-171.3150
eV
原始总能量
-161.4829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
11.0929
总磁矩
2.0980
μB

其他信息

原型 ID

ABCDE7_6_spg11

分解产物

KSc(CO3)2 ScPO4 KO12 KScP2O7 CO2

计算时间

2024-04-21 12:07:29.118798

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: agm011315134).

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 agm011315134
data_agm011315134
_cell_length_a     5.76988
_cell_length_b     6.69755
_cell_length_c     9.79787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.62944
_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
  K1 K 0.00000 0.50000 0.08397 1.00000
  K2 K 0.50000 0.00000 0.91603 1.00000
  Sc1 Sc 0.50000 0.50000 0.64384 1.00000
  Sc2 Sc 0.00000 0.00000 0.35616 1.00000
  P1 P 0.50000 0.00000 0.56429 1.00000
  P2 P 0.00000 0.50000 0.43571 1.00000
  C1 C 0.50000 0.50000 0.91915 1.00000
  C2 C 0.00000 0.00000 0.08085 1.00000
  O1 O 0.00000 0.00000 0.95065 1.00000
  O2 O 0.30818 0.50000 0.85024 1.00000
  O3 O 0.69182 0.50000 0.85024 1.00000
  O4 O 0.50000 0.81346 0.65766 1.00000
  O5 O 0.50000 0.18654 0.65766 1.00000
  O6 O 0.21786 0.50000 0.52641 1.00000
  O7 O 0.71786 0.00000 0.47359 1.00000
  O8 O 0.78214 0.50000 0.52641 1.00000
  O9 O 0.28214 0.00000 0.47359 1.00000
  O10 O 0.00000 0.68654 0.34234 1.00000
  O11 O 0.00000 0.31346 0.34234 1.00000
  O12 O 0.80818 0.00000 0.14976 1.00000
  O13 O 0.19182 0.00000 0.14976 1.00000
  O14 O 0.50000 0.50000 0.04935 1.00000
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