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KBaNdWO6

Alexandria ALEX

Alex-ID: agm011362687 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式
KBaNdWO6
Alex-ID
agm011362687
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
329.11
ų
晶胞参数 a
6.3981
Å
晶胞参数 b
5.8848
Å
晶胞参数 c
10.4604
Å
α 角
56.68
°
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
KBaNdWO6
K
2.00 · 10.0%
Ba
2.00 · 10.0%
Nd
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0519
eV/atom
形成能
-2.8426
eV/atom
校正后总能量
-157.8519
eV
原始总能量
-140.7224
eV

电子结构

间接带隙
3.5783
eV
直接带隙
3.5920
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE6_32_spg7

分解产物

KBaNdWO6

计算时间

2024-05-15 04:56:58.439657

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: agm011362687).

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 agm011362687
data_agm011362687
_cell_length_a     6.39815
_cell_length_b     5.88482
_cell_length_c     10.46042
_cell_angle_alpha  56.67994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.11137
_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 0.74921 0.00737 0.99019 1.00000
  K2 K 0.25079 0.00737 0.49019 1.00000
  Ba1 Ba 0.21143 0.23227 0.75269 1.00000
  Ba2 Ba 0.78857 0.23227 0.25269 1.00000
  Nd1 Nd 0.71150 0.79151 0.71659 1.00000
  Nd2 Nd 0.28850 0.79151 0.21659 1.00000
  W1 W 0.24461 0.49907 0.00169 1.00000
  W2 W 0.75539 0.49907 0.50169 1.00000
  O1 O 0.08577 0.17708 0.04415 1.00000
  O2 O 0.60543 0.80313 0.48751 1.00000
  O3 O 0.39457 0.80313 0.98751 1.00000
  O4 O 0.91423 0.17708 0.54415 1.00000
  O5 O 0.47038 0.23120 0.09883 1.00000
  O6 O 0.01335 0.71199 0.40294 1.00000
  O7 O 0.98665 0.71199 0.90294 1.00000
  O8 O 0.52962 0.23120 0.59883 1.00000
  O9 O 0.36007 0.61273 0.80244 1.00000
  O10 O 0.83678 0.43320 0.70285 1.00000
  O11 O 0.16322 0.43320 0.20285 1.00000
  O12 O 0.63993 0.61273 0.30244 1.00000
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