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K6U5V2O23

Alexandria ALEX

Alex-ID: agm010167804 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
K6U5V2O23
Alex-ID
agm010167804
元素数
4
位点数
72
空间群
C2/c (#15)
晶系
monoclinic
体积
1,233.06
ų
晶胞参数 a
12.9674
Å
晶胞参数 b
12.9674
Å
晶胞参数 c
14.1860
Å
α 角
77.01
°
β 角
77.01
°
γ 角
32.12
°

组成

元素组成（原子分数）
组成信息
化学式
K6U5V2O23
K
12.00 · 16.7%
U
10.00 · 13.9%
V
4.00 · 5.6%
O
46.00 · 63.9%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-3.1227
eV/atom
校正后总能量
-615.4959
eV
原始总能量
-576.4625
eV

电子结构

间接带隙
1.7273
eV
直接带隙
1.7369
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C6D23_3_spg15

分解产物

K6U5V2O23

计算时间

2024-09-28 17:48:53.140213

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: agm010167804).

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 agm010167804
data_agm010167804
_cell_length_a     12.96736
_cell_length_b     12.96736
_cell_length_c     14.18604
_cell_angle_alpha  77.00755
_cell_angle_beta   77.00755
_cell_angle_gamma  32.11844
_cell_volume       1233.06101
_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 0.71185 0.21509 0.04393 1.00000
  K2 K 0.88642 0.36802 0.88744 1.00000
  K3 K 0.52641 0.05860 0.17677 1.00000
  K4 K 0.47359 0.94140 0.82323 1.00000
  K5 K 0.78491 0.28815 0.45607 1.00000
  K6 K 0.11358 0.63198 0.11256 1.00000
  K7 K 0.63198 0.11358 0.61256 1.00000
  K8 K 0.36802 0.88642 0.38744 1.00000
  K9 K 0.05860 0.52641 0.67677 1.00000
  K10 K 0.94140 0.47359 0.32323 1.00000
  K11 K 0.21509 0.71185 0.54393 1.00000
  K12 K 0.28815 0.78491 0.95607 1.00000
  U1 U 0.10256 0.19004 0.61515 1.00000
  U2 U 0.36134 0.47153 0.82912 1.00000
  U3 U 0.80996 0.89744 0.88485 1.00000
  U4 U 0.89744 0.80996 0.38485 1.00000
  U5 U 0.52847 0.63866 0.67088 1.00000
  U6 U 0.63866 0.52847 0.17088 1.00000
  U7 U 0.07078 0.92922 0.25000 1.00000
  U8 U 0.92922 0.07078 0.75000 1.00000
  U9 U 0.47153 0.36134 0.32912 1.00000
  U10 U 0.19004 0.10256 0.11515 1.00000
  V1 V 0.76343 0.67177 0.06810 1.00000
  V2 V 0.23657 0.32823 0.93190 1.00000
  V3 V 0.67177 0.76343 0.56810 1.00000
  V4 V 0.32823 0.23657 0.43190 1.00000
  O1 O 0.82058 0.84986 0.76711 1.00000
  O2 O 0.93681 0.19885 0.17960 1.00000
  O3 O 0.67590 0.54215 0.28599 1.00000
  O4 O 0.83700 0.31138 0.68079 1.00000
  O5 O 0.74702 0.76753 0.95301 1.00000
  O6 O 0.53583 0.46417 0.25000 1.00000
  O7 O 0.31138 0.83700 0.18079 1.00000
  O8 O 0.25298 0.23247 0.04699 1.00000
  O9 O 0.10129 0.94683 0.36657 1.00000
  O10 O 0.54215 0.67590 0.78599 1.00000
  O11 O 0.33871 0.14596 0.35565 1.00000
  O12 O 0.05317 0.89871 0.13343 1.00000
  O13 O 0.23247 0.25298 0.54699 1.00000
  O14 O 0.14596 0.33871 0.85565 1.00000
  O15 O 0.05396 0.20722 0.49402 1.00000
  O16 O 0.38771 0.48710 0.94841 1.00000
  O17 O 0.17942 0.15014 0.23289 1.00000
  O18 O 0.76753 0.74702 0.45301 1.00000
  O19 O 0.85404 0.66129 0.14435 1.00000
  O20 O 0.47016 0.17884 0.88631 1.00000
  O21 O 0.45785 0.32410 0.21401 1.00000
  O22 O 0.44642 0.88162 0.57546 1.00000
  O23 O 0.80115 0.06319 0.32040 1.00000
  O24 O 0.16300 0.68862 0.31921 1.00000
  O25 O 0.66129 0.85404 0.64435 1.00000
  O26 O 0.94683 0.10129 0.86657 1.00000
  O27 O 0.17884 0.47016 0.38631 1.00000
  O28 O 0.88162 0.44642 0.07546 1.00000
  O29 O 0.46417 0.53583 0.75000 1.00000
  O30 O 0.19885 0.93681 0.67960 1.00000
  O31 O 0.06319 0.80115 0.82040 1.00000
  O32 O 0.89871 0.05317 0.63343 1.00000
  O33 O 0.52984 0.82116 0.11369 1.00000
  O34 O 0.51290 0.61229 0.55159 1.00000
  O35 O 0.82116 0.52984 0.61369 1.00000
  O36 O 0.94604 0.79278 0.50598 1.00000
  O37 O 0.79278 0.94604 0.00598 1.00000
  O38 O 0.11838 0.55358 0.92454 1.00000
  O39 O 0.61229 0.51290 0.05159 1.00000
  O40 O 0.15014 0.17942 0.73289 1.00000
  O41 O 0.48710 0.38771 0.44841 1.00000
  O42 O 0.20722 0.05396 0.99402 1.00000
  O43 O 0.68862 0.16300 0.81921 1.00000
  O44 O 0.32410 0.45785 0.71401 1.00000
  O45 O 0.55358 0.11838 0.42454 1.00000
  O46 O 0.84986 0.82058 0.26711 1.00000
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