CaCrCoAs2H3O10

Alexandria ALEX

Alex-ID: agm006335589 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaCrCoAs2H3O10

Alex-ID

agm006335589

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

192.69

Å³

晶胞参数 a

5.4830

晶胞参数 b

5.5860

晶胞参数 c

7.4364

α 角

68.83

β 角

69.22

γ 角

70.21

组成

元素组成（原子分数）

组成信息

化学式

CaCrCoAs2H3O10

1.00 · 5.6%

2.00 · 11.1%

3.00 · 16.7%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0559

eV/atom

形成能

-1.8977

eV/atom

校正后总能量

-121.5084

原始总能量

-110.5985

电子结构

间接带隙

2.6027

直接带隙

2.7623

费米能级态密度

0.0000

总磁矩

4.0416

μB

其他信息

原型 ID

ABCD2E3F10_3_spg1

分解产物

Co2AsHO5 Ca(AsO3)2 CaCoAsHO5 CrHO2 H2O

计算时间

2024-12-08 11:19:47

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: agm006335589).

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 agm006335589
data_agm006335589
_cell_length_a     5.48298
_cell_length_b     5.58602
_cell_length_c     7.43637
_cell_angle_alpha  68.82646
_cell_angle_beta   69.21559
_cell_angle_gamma  70.20893
_cell_volume       192.69319
_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 0.99924 0.99827 0.00114 1.00000
  Cr1 Cr 0.00040 0.49392 0.49895 1.00000
  Co1 Co 0.49278 0.99946 0.49779 1.00000
  As1 As 0.40523 0.42095 0.79503 1.00000
  As2 As 0.59226 0.57494 0.20508 1.00000
  H1 H 0.80710 0.79367 0.74426 1.00000
  H2 H 0.18175 0.20150 0.26682 1.00000
  H3 H 0.97682 0.97324 0.51963 1.00000
  O1 O 0.31017 0.75850 0.75837 1.00000
  O2 O 0.75408 0.31818 0.74958 1.00000
  O3 O 0.68768 0.23771 0.24229 1.00000
  O4 O 0.24356 0.67956 0.25181 1.00000
  O5 O 0.30387 0.32744 0.63480 1.00000
  O6 O 0.69630 0.67033 0.36309 1.00000
  O7 O 0.25503 0.24896 0.02311 1.00000
  O8 O 0.74230 0.74740 0.97599 1.00000
  O9 O 0.85459 0.83253 0.59209 1.00000
  O10 O 0.13684 0.16344 0.41618 1.00000

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