Fe2AsHO5

Alexandria ALEX

Alex-ID: agm006336595 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Fe2AsHO5

Alex-ID

agm006336595

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

245.28

Å³

晶胞参数 a

5.5601

晶胞参数 b

5.8410

晶胞参数 c

7.7430

α 角

95.05

β 角

100.63

γ 角

93.88

组成

元素组成（原子分数）

组成信息

化学式

Fe2AsHO5

4.00 · 22.2%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0124

eV/atom

形成能

-1.7288

eV/atom

校正后总能量

-130.3299

原始总能量

-112.3750

电子结构

间接带隙

1.8580

直接带隙

1.8845

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

ABC2D5_739_spg11

分解产物

Fe2AsHO5

计算时间

2024-02-25 10:42:34

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: agm006336595).

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 agm006336595
data_agm006336595
_cell_length_a     5.56006
_cell_length_b     5.84097
_cell_length_c     7.74301
_cell_angle_alpha  95.05362
_cell_angle_beta   100.62999
_cell_angle_gamma  93.87906
_cell_volume       245.28106
_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
  Fe1 Fe 0.61447 0.20904 0.64461 1.00000
  Fe2 Fe 0.38553 0.79096 0.35539 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  As1 As 0.55848 0.29947 0.21878 1.00000
  As2 As 0.44152 0.70053 0.78122 1.00000
  H1 H 0.09230 0.26406 0.72572 1.00000
  H2 H 0.90770 0.73594 0.27428 1.00000
  O1 O 0.36064 0.42749 0.67451 1.00000
  O2 O 0.63936 0.57251 0.32549 1.00000
  O3 O 0.95334 0.22858 0.78511 1.00000
  O4 O 0.04666 0.77142 0.21489 1.00000
  O5 O 0.24876 0.27687 0.12728 1.00000
  O6 O 0.75124 0.72313 0.87272 1.00000
  O7 O 0.59824 0.10520 0.37640 1.00000
  O8 O 0.40176 0.89480 0.62360 1.00000
  O9 O 0.73270 0.24498 0.06098 1.00000
  O10 O 0.26730 0.75502 0.93902 1.00000

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