导航

HEAS Data Platform · 材料科学计算数据库

K2Ce3ScO8

Alexandria ALEX

Alex-ID: agm071362452 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
K2Ce3ScO8
Alex-ID
agm071362452
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
998.53
ų
晶胞参数 a
9.9951
Å
晶胞参数 b
9.9951
Å
晶胞参数 c
9.9951
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
K2Ce3ScO8
K
8.00 · 14.3%
Ce
12.00 · 21.4%
Sc
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-3.4077
eV/atom
校正后总能量
-454.8426
eV
原始总能量
-432.3693
eV

电子结构

间接带隙
0.0025
eV
直接带隙
0.0025
eV
费米能级态密度
31.8379
总磁矩
4.2031
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

KScO2 Ce7O12 K2CeO3 Ce11O20

计算时间

2024-09-10 10:15:11.591971

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: agm071362452).

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 agm071362452
data_agm071362452
_cell_length_a     9.99510
_cell_length_b     9.99510
_cell_length_c     9.99510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       998.52944
_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 0.49345 0.49345 0.49345 1.00000
  K2 K 0.75655 0.75655 0.75655 1.00000
  K3 K 0.74345 0.24345 0.25655 1.00000
  K4 K 0.00655 0.50655 0.99345 1.00000
  K5 K 0.99345 0.00655 0.50655 1.00000
  K6 K 0.25655 0.74345 0.24345 1.00000
  K7 K 0.24345 0.25655 0.74345 1.00000
  K8 K 0.50655 0.99345 0.00655 1.00000
  Ce1 Ce 0.63926 0.61074 0.12500 1.00000
  Ce2 Ce 0.62500 0.86074 0.38926 1.00000
  Ce3 Ce 0.61074 0.12500 0.63926 1.00000
  Ce4 Ce 0.88926 0.87500 0.13926 1.00000
  Ce5 Ce 0.87500 0.13926 0.88926 1.00000
  Ce6 Ce 0.86074 0.38926 0.62500 1.00000
  Ce7 Ce 0.13926 0.88926 0.87500 1.00000
  Ce8 Ce 0.12500 0.63926 0.61074 1.00000
  Ce9 Ce 0.11074 0.37500 0.36074 1.00000
  Ce10 Ce 0.38926 0.62500 0.86074 1.00000
  Ce11 Ce 0.37500 0.36074 0.11074 1.00000
  Ce12 Ce 0.36074 0.11074 0.37500 1.00000
  Sc1 Sc 0.62500 0.37500 0.87500 1.00000
  Sc2 Sc 0.87500 0.62500 0.37500 1.00000
  Sc3 Sc 0.12500 0.12500 0.12500 1.00000
  Sc4 Sc 0.37500 0.87500 0.62500 1.00000
  O1 O 0.61495 0.59086 0.89589 1.00000
  O2 O 0.60411 0.38505 0.09086 1.00000
  O3 O 0.59290 0.09290 0.40710 1.00000
  O4 O 0.65914 0.63505 0.35411 1.00000
  O5 O 0.59086 0.89589 0.61495 1.00000
  O6 O 0.65710 0.84290 0.15710 1.00000
  O7 O 0.64589 0.15914 0.86495 1.00000
  O8 O 0.63505 0.35411 0.65914 1.00000
  O9 O 0.86495 0.64589 0.15914 1.00000
  O10 O 0.85411 0.84086 0.36495 1.00000
  O11 O 0.84290 0.15710 0.65710 1.00000
  O12 O 0.90914 0.10411 0.11495 1.00000
  O13 O 0.84086 0.36495 0.85411 1.00000
  O14 O 0.90710 0.90710 0.90710 1.00000
  O15 O 0.89589 0.61495 0.59086 1.00000
  O16 O 0.88505 0.40914 0.39589 1.00000
  O17 O 0.11495 0.90914 0.10411 1.00000
  O18 O 0.10411 0.11495 0.90914 1.00000
  O19 O 0.09290 0.40710 0.59290 1.00000
  O20 O 0.15914 0.86495 0.64589 1.00000
  O21 O 0.09086 0.60411 0.38505 1.00000
  O22 O 0.15710 0.65710 0.84290 1.00000
  O23 O 0.14589 0.34086 0.13505 1.00000
  O24 O 0.13505 0.14589 0.34086 1.00000
  O25 O 0.36495 0.85411 0.84086 1.00000
  O26 O 0.35411 0.65914 0.63505 1.00000
  O27 O 0.34290 0.34290 0.34290 1.00000
  O28 O 0.40914 0.39589 0.88505 1.00000
  O29 O 0.34086 0.13505 0.14589 1.00000
  O30 O 0.40710 0.59290 0.09290 1.00000
  O31 O 0.39589 0.88505 0.40914 1.00000
  O32 O 0.38505 0.09086 0.60411 1.00000
获取直接链接