HoCoSe2ClO6

Alexandria ALEX

Alex-ID: agm010899996 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HoCoSe2ClO6

Alex-ID

agm010899996

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

343.06

Å³

晶胞参数 a

6.8915

晶胞参数 b

7.2240

晶胞参数 c

7.9949

α 角

87.51

β 角

109.32

γ 角

113.35

组成

元素组成（原子分数）

组成信息

化学式

HoCoSe2ClO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-1.9400

eV/atom

校正后总能量

-142.0527

原始总能量

-129.8773

电子结构

间接带隙

2.7646

直接带隙

2.7994

费米能级态密度

0.0000

总磁矩

6.1189

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

HoSeClO3 Ho2(SeO3)3 Co4Se3Cl2O9

计算时间

2024-08-24 23:57:56.172856

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: agm010899996).

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 agm010899996
data_agm010899996
_cell_length_a     6.89147
_cell_length_b     7.22405
_cell_length_c     7.99485
_cell_angle_alpha  87.51356
_cell_angle_beta   109.32099
_cell_angle_gamma  113.35136
_cell_volume       343.06291
_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
  Ho1 Ho 0.83582 0.17843 0.46203 1.00000
  Ho2 Ho 0.16418 0.82157 0.53797 1.00000
  Co1 Co 0.20165 0.89899 0.02925 1.00000
  Co2 Co 0.79835 0.10101 0.97075 1.00000
  Se1 Se 0.83347 0.53361 0.17586 1.00000
  Se2 Se 0.16653 0.46639 0.82414 1.00000
  Se3 Se 0.69945 0.74006 0.68326 1.00000
  Se4 Se 0.30055 0.25994 0.31674 1.00000
  Cl1 Cl 0.42422 0.13196 0.83913 1.00000
  Cl2 Cl 0.57578 0.86804 0.16087 1.00000
  O1 O 0.11295 0.68534 0.81192 1.00000
  O2 O 0.17517 0.46048 0.61116 1.00000
  O3 O 0.48205 0.14327 0.38383 1.00000
  O4 O 0.88705 0.31466 0.18808 1.00000
  O5 O 0.10827 0.09886 0.41024 1.00000
  O6 O 0.16628 0.15990 0.09494 1.00000
  O7 O 0.10283 0.72714 0.22759 1.00000
  O8 O 0.82483 0.53952 0.38884 1.00000
  O9 O 0.89717 0.27286 0.77241 1.00000
  O10 O 0.51795 0.85673 0.61617 1.00000
  O11 O 0.83372 0.84010 0.90506 1.00000
  O12 O 0.89173 0.90114 0.58976 1.00000

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