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KCaPO5

Alexandria ALEX

Alex-ID: agm005240656 · 空间群: C2/m (#12)

基础信息

化学式
KCaPO5
Alex-ID
agm005240656
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
254.06
ų
晶胞参数 a
5.6393
Å
晶胞参数 b
5.6393
Å
晶胞参数 c
8.0913
Å
α 角
83.96
°
β 角
83.96
°
γ 角
92.58
°

组成

元素组成(原子分数)
组成信息
化学式
KCaPO5
K
2.00 · 12.5%
Ca
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2649
eV/atom
形成能
-2.4747
eV/atom
校正后总能量
-106.2060
eV
原始总能量
-99.1831
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
10.5010
总磁矩
4.0742
μB

其他信息

原型 ID

ABCD5_120_spg12

分解产物

KCa10(PO4)7 K4P2O7 KO4 K3PO4

计算时间

2023-05-07 10:09:06.768888

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: agm005240656).

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 agm005240656
data_agm005240656
_cell_length_a     5.63934
_cell_length_b     5.63934
_cell_length_c     8.09128
_cell_angle_alpha  83.96100
_cell_angle_beta   83.96100
_cell_angle_gamma  92.57698
_cell_volume       254.06330
_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 0.23259 0.76741 0.50000 1.00000
  K2 K 0.76741 0.23259 0.50000 1.00000
  Ca1 Ca 0.76354 0.23646 0.00000 1.00000
  Ca2 Ca 0.23646 0.76354 0.00000 1.00000
  P1 P 0.22922 0.22922 0.75563 1.00000
  P2 P 0.77078 0.77078 0.24437 1.00000
  O1 O 0.45792 0.14083 0.83064 1.00000
  O2 O 0.14083 0.45792 0.83064 1.00000
  O3 O 0.54208 0.85917 0.16936 1.00000
  O4 O 0.85917 0.54208 0.16936 1.00000
  O5 O 0.27014 0.27014 0.56376 1.00000
  O6 O 0.72986 0.72986 0.43624 1.00000
  O7 O 0.02792 0.02792 0.81253 1.00000
  O8 O 0.97208 0.97208 0.18747 1.00000
  O9 O 0.59275 0.59275 0.88440 1.00000
  O10 O 0.40725 0.40725 0.11560 1.00000
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