K2CrNiSe4

Alexandria ALEX

Alex-ID: agm004769342 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

K2CrNiSe4

Alex-ID

agm004769342

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

433.46

Å³

晶胞参数 a

5.4571

晶胞参数 b

7.2340

晶胞参数 c

12.1658

α 角

85.15

β 角

77.04

γ 角

67.84

组成

元素组成（原子分数）

组成信息

化学式

K2CrNiSe4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7503

eV/atom

校正后总能量

-75.1523

原始总能量

-75.1523

电子结构

间接带隙

0.0000

直接带隙

0.1696

费米能级态密度

5.7645

总磁矩

0.0143

μB

其他信息

原型 ID

ABC2D4_381_spg70

分解产物

K2CrNiSe4

计算时间

2022-07-14 08:48:22.892796

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: agm004769342).

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 agm004769342
data_agm004769342
_cell_length_a     5.45713
_cell_length_b     7.23396
_cell_length_c     12.16575
_cell_angle_alpha  85.14717
_cell_angle_beta   77.03932
_cell_angle_gamma  67.84037
_cell_volume       433.45796
_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 0.18008 0.00000 0.63984 1.00000
  K2 K 0.81992 0.00000 0.36016 1.00000
  K3 K 0.56992 0.50000 0.86016 1.00000
  K4 K 0.93008 0.50000 0.13984 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.28316 0.80318 0.11150 1.00000
  Se2 Se 0.19784 0.19682 0.88850 1.00000
  Se3 Se 0.91366 0.80318 0.88850 1.00000
  Se4 Se 0.60534 0.19682 0.11150 1.00000
  Se5 Se 0.46684 0.69682 0.38850 1.00000
  Se6 Se 0.55216 0.30318 0.61150 1.00000
  Se7 Se 0.83634 0.69682 0.61150 1.00000
  Se8 Se 0.14466 0.30318 0.38850 1.00000

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