K4Ba2NbAs4

Alexandria ALEX

Alex-ID: agm020039282 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K4Ba2NbAs4

Alex-ID

agm020039282

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

787.01

Å³

晶胞参数 a

10.5720

晶胞参数 b

10.5720

晶胞参数 c

8.1169

α 角

88.97

β 角

91.03

γ 角

60.23

组成

元素组成（原子分数）

组成信息

化学式

K4Ba2NbAs4

8.00 · 36.4%

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0223

eV/atom

形成能

-0.6840

eV/atom

校正后总能量

-88.8913

原始总能量

-88.8913

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

8.8322

总磁矩

1.1717

μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

Ba5As4 KBaAs K5BaNbAs4 Nb2As

计算时间

2024-12-05 09:29:19

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: agm020039282).

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 agm020039282
data_agm020039282
_cell_length_a     10.57204
_cell_length_b     10.57204
_cell_length_c     8.11695
_cell_angle_alpha  88.96744
_cell_angle_beta   91.03256
_cell_angle_gamma  60.23356
_cell_volume       787.00508
_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 0.94359 0.52715 0.60750 1.00000
  K2 K 0.47285 0.05641 0.10750 1.00000
  K3 K 0.73756 0.12783 0.80671 1.00000
  K4 K 0.12505 0.73908 0.76395 1.00000
  K5 K 0.13249 0.13568 0.78467 1.00000
  K6 K 0.26092 0.87495 0.26395 1.00000
  K7 K 0.87217 0.26244 0.30671 1.00000
  K8 K 0.86432 0.86751 0.28467 1.00000
  Ba1 Ba 0.53383 0.93699 0.60143 1.00000
  Ba2 Ba 0.53174 0.52613 0.61177 1.00000
  Ba3 Ba 0.06301 0.46617 0.10143 1.00000
  Ba4 Ba 0.47387 0.46826 0.11177 1.00000
  Nb1 Nb 0.33468 0.33292 0.50360 1.00000
  Nb2 Nb 0.66708 0.66532 0.00360 1.00000
  As1 As 0.33362 0.34684 0.81677 1.00000
  As2 As 0.65316 0.66638 0.31677 1.00000
  As3 As 0.41084 0.79088 0.88318 1.00000
  As4 As 0.79491 0.40393 0.91140 1.00000
  As5 As 0.79738 0.79271 0.90020 1.00000
  As6 As 0.59607 0.20509 0.41140 1.00000
  As7 As 0.20912 0.58916 0.38318 1.00000
  As8 As 0.20729 0.20262 0.40020 1.00000

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