K2ScAsCO7

Alexandria ALEX

Alex-ID: agm010895623 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2ScAsCO7

Alex-ID

agm010895623

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

413.28

Å³

晶胞参数 a

7.1179

晶胞参数 b

5.8045

晶胞参数 c

10.0065

α 角

88.47

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

K2ScAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4445

eV/atom

校正后总能量

-172.9198

原始总能量

-163.0877

电子结构

间接带隙

3.7279

直接带隙

3.7761

费米能级态密度

0.0000

总磁矩

0.0833

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

K2ScAsCO7

计算时间

2024-08-25 00:06:06.911527

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: agm010895623).

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 agm010895623
data_agm010895623
_cell_length_a     7.11785
_cell_length_b     5.80450
_cell_length_c     10.00649
_cell_angle_alpha  88.46581
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.27604
_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 0.48668 0.24916 0.21567 1.00000
  K2 K 0.01332 0.24916 0.21567 1.00000
  K3 K 0.98668 0.75084 0.78433 1.00000
  K4 K 0.51332 0.75084 0.78433 1.00000
  Sc1 Sc 0.75000 0.78939 0.36380 1.00000
  Sc2 Sc 0.25000 0.21061 0.63620 1.00000
  As1 As 0.25000 0.72099 0.43424 1.00000
  As2 As 0.75000 0.27901 0.56576 1.00000
  C1 C 0.75000 0.73537 0.10643 1.00000
  C2 C 0.25000 0.26463 0.89357 1.00000
  O1 O 0.25000 0.29814 0.01715 1.00000
  O2 O 0.75000 0.94042 0.15943 1.00000
  O3 O 0.75000 0.56401 0.19713 1.00000
  O4 O 0.44789 0.79263 0.34495 1.00000
  O5 O 0.05211 0.79263 0.34495 1.00000
  O6 O 0.75000 0.13509 0.41708 1.00000
  O7 O 0.25000 0.42583 0.46709 1.00000
  O8 O 0.75000 0.57417 0.53291 1.00000
  O9 O 0.25000 0.86491 0.58292 1.00000
  O10 O 0.94789 0.20737 0.65505 1.00000
  O11 O 0.55211 0.20737 0.65505 1.00000
  O12 O 0.25000 0.43599 0.80287 1.00000
  O13 O 0.25000 0.05958 0.84057 1.00000
  O14 O 0.75000 0.70186 0.98285 1.00000

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