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CaCrWO6

Alexandria ALEX

Alex-ID: agm005080997 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
CaCrWO6
Alex-ID
agm005080997
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
219.10
ų
晶胞参数 a
4.8182
Å
晶胞参数 b
4.8182
Å
晶胞参数 c
9.4381
Å
α 角
90.00
°
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
CaCrWO6
Ca
2.00 · 11.1%
Cr
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1454
eV/atom
形成能
-2.3787
eV/atom
校正后总能量
-151.4731
eV
原始总能量
-130.3176
eV

电子结构

间接带隙
0.1787
eV
直接带隙
0.1787
eV
费米能级态密度
0.3237
总磁矩
3.9966
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

CaWO4 Cr2WO6 CaCrO4

计算时间

2022-08-09 06:51:40.173243

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: agm005080997).

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 agm005080997
data_agm005080997
_cell_length_a     4.81816
_cell_length_b     4.81816
_cell_length_c     9.43814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.10330
_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
  Ca1 Ca 0.50000 0.50000 0.50410 1.00000
  Ca2 Ca 0.00000 0.00000 0.00410 1.00000
  Cr1 Cr 0.50000 0.50000 0.83362 1.00000
  Cr2 Cr 0.00000 0.00000 0.33362 1.00000
  W1 W 0.50000 0.50000 0.16565 1.00000
  W2 W 0.00000 0.00000 0.66565 1.00000
  O1 O 0.17358 0.82642 0.50080 1.00000
  O2 O 0.82642 0.17358 0.50080 1.00000
  O3 O 0.32642 0.32642 0.00080 1.00000
  O4 O 0.67358 0.67358 0.00080 1.00000
  O5 O 0.21954 0.78046 0.19024 1.00000
  O6 O 0.78046 0.21954 0.19024 1.00000
  O7 O 0.28046 0.28046 0.69024 1.00000
  O8 O 0.71954 0.71954 0.69024 1.00000
  O9 O 0.78221 0.21779 0.80728 1.00000
  O10 O 0.21779 0.78221 0.80728 1.00000
  O11 O 0.71779 0.71779 0.30728 1.00000
  O12 O 0.28221 0.28221 0.30728 1.00000
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