Ca4Dy2AsOsO12

Alexandria ALEX

Alex-ID: agm011286683 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca4Dy2AsOsO12

Alex-ID

agm011286683

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

261.30

Å³

晶胞参数 a

5.6397

晶胞参数 b

5.6438

晶胞参数 c

9.9082

α 角

91.14

β 角

105.95

γ 角

118.82

组成

元素组成（原子分数）

组成信息

化学式

Ca4Dy2AsOsO12

4.00 · 20.0%

2.00 · 10.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0749

eV/atom

形成能

-2.9379

eV/atom

校正后总能量

-151.3506

原始总能量

-142.9231

电子结构

间接带隙

0.7154

直接带隙

0.7451

费米能级态密度

-0.1851

总磁矩

3.0000

μB

其他信息

原型 ID

ABC2D4E12_1_spg8

分解产物

Ca3(AsO4)2 Ca3OsO6 Dy2O3 Os

计算时间

2024-07-04 04:48:13.536569

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: agm011286683).

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 agm011286683
data_agm011286683
_cell_length_a     5.63974
_cell_length_b     5.64375
_cell_length_c     9.90823
_cell_angle_alpha  91.14106
_cell_angle_beta   105.95257
_cell_angle_gamma  118.81518
_cell_volume       261.29802
_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 0.26807 0.34945 0.11351 1.00000
  Ca2 Ca 0.26526 0.84528 0.61867 1.00000
  Ca3 Ca 0.73474 0.15472 0.38133 1.00000
  Ca4 Ca 0.73193 0.65055 0.88649 1.00000
  Dy1 Dy 0.99943 0.74976 0.24523 1.00000
  Dy2 Dy 0.00057 0.25024 0.75477 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  O1 O 0.27283 0.19821 0.33209 1.00000
  O2 O 0.29384 0.70512 0.84384 1.00000
  O3 O 0.70616 0.29488 0.15616 1.00000
  O4 O 0.72717 0.80179 0.66791 1.00000
  O5 O 0.18442 0.85503 0.06630 1.00000
  O6 O 0.16816 0.35558 0.57123 1.00000
  O7 O 0.83184 0.64442 0.42877 1.00000
  O8 O 0.81558 0.14497 0.93370 1.00000
  O9 O 0.36663 0.72718 0.39040 1.00000
  O10 O 0.36229 0.20795 0.89475 1.00000
  O11 O 0.63771 0.79205 0.10525 1.00000
  O12 O 0.63337 0.27282 0.60960 1.00000

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