KScPCO7

Alexandria ALEX

Alex-ID: agm011353029 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KScPCO7

Alex-ID

agm011353029

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

338.40

Å³

晶胞参数 a

6.5995

晶胞参数 b

5.1604

晶胞参数 c

10.0838

α 角

80.20

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

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0661

eV/atom

形成能

-2.6344

eV/atom

校正后总能量

-171.5069

原始总能量

-161.6748

电子结构

间接带隙

0.0441

直接带隙

0.0441

费米能级态密度

6.6006

总磁矩

2.0155

μB

其他信息

原型 ID

ABCDE7_30_spg11

分解产物

KSc(CO3)2 ScPO4 KO12 KScP2O7 CO2

计算时间

2024-05-03 16:33:30.972909

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: agm011353029).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011353029
data_agm011353029
_cell_length_a     6.59947
_cell_length_b     5.16038
_cell_length_c     10.08382
_cell_angle_alpha  80.19808
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.39940
_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 0.75000 0.93664 0.18126 1.00000
  K2 K 0.25000 0.06336 0.81874 1.00000
  Sc1 Sc 0.25000 0.25274 0.36295 1.00000
  Sc2 Sc 0.75000 0.74726 0.63705 1.00000
  P1 P 0.75000 0.32467 0.42885 1.00000
  P2 P 0.25000 0.67533 0.57115 1.00000
  C1 C 0.25000 0.43535 0.08696 1.00000
  C2 C 0.75000 0.56465 0.91304 1.00000
  O1 O 0.75000 0.47657 0.03857 1.00000
  O2 O 0.25000 0.18592 0.13367 1.00000
  O3 O 0.25000 0.59000 0.17468 1.00000
  O4 O 0.56162 0.27990 0.34476 1.00000
  O5 O 0.93838 0.27990 0.34476 1.00000
  O6 O 0.25000 0.86735 0.43473 1.00000
  O7 O 0.75000 0.60974 0.45903 1.00000
  O8 O 0.25000 0.39026 0.54097 1.00000
  O9 O 0.75000 0.13265 0.56527 1.00000
  O10 O 0.43838 0.72010 0.65524 1.00000
  O11 O 0.06162 0.72010 0.65524 1.00000
  O12 O 0.75000 0.41000 0.82532 1.00000
  O13 O 0.75000 0.81408 0.86633 1.00000
  O14 O 0.25000 0.52343 0.96143 1.00000

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