K3BaAsCO7

Alexandria ALEX

Alex-ID: agm010973029 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K3BaAsCO7

Alex-ID

agm010973029

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

544.90

Å³

晶胞参数 a

5.7553

晶胞参数 b

7.9910

晶胞参数 c

11.9143

α 角

83.96

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

K3BaAsCO7

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0315

eV/atom

形成能

-2.2799

eV/atom

校正后总能量

-166.8967

原始总能量

-157.0646

电子结构

间接带隙

3.1769

直接带隙

3.1800

费米能级态密度

0.0000

总磁矩

0.0822

μB

其他信息

原型 ID

ABCD3E7_29_spg4

分解产物

K2CO3 KBaAsO4

计算时间

2024-08-25 00:06:16.727261

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: agm010973029).

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 agm010973029
data_agm010973029
_cell_length_a     5.75530
_cell_length_b     7.99100
_cell_length_c     11.91428
_cell_angle_alpha  83.96143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.90490
_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 0.48898 0.62430 0.88994 1.00000
  K2 K 0.98898 0.37570 0.11006 1.00000
  K3 K 0.02266 0.96378 0.88935 1.00000
  K4 K 0.52266 0.03622 0.11065 1.00000
  K5 K 0.51133 0.56880 0.59873 1.00000
  K6 K 0.01133 0.43120 0.40127 1.00000
  Ba1 Ba 0.00574 0.94014 0.35525 1.00000
  Ba2 Ba 0.50574 0.05986 0.64475 1.00000
  As1 As 0.00263 0.80783 0.64201 1.00000
  As2 As 0.50263 0.19217 0.35799 1.00000
  C1 C 0.55933 0.23629 0.87340 1.00000
  C2 C 0.05933 0.76371 0.12660 1.00000
  O1 O 0.50045 0.98190 0.41652 1.00000
  O2 O 0.00045 0.01810 0.58348 1.00000
  O3 O 0.13869 0.69578 0.04006 1.00000
  O4 O 0.63869 0.30422 0.95994 1.00000
  O5 O 0.25326 0.78121 0.72002 1.00000
  O6 O 0.75326 0.21879 0.27998 1.00000
  O7 O 0.76283 0.78153 0.72772 1.00000
  O8 O 0.26283 0.21847 0.27228 1.00000
  O9 O 0.01214 0.67326 0.22154 1.00000
  O10 O 0.51214 0.32674 0.77846 1.00000
  O11 O 0.99559 0.67955 0.53399 1.00000
  O12 O 0.49559 0.32045 0.46601 1.00000
  O13 O 0.02473 0.92789 0.11944 1.00000
  O14 O 0.52473 0.07211 0.88056 1.00000

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