Pa4FeO10

Alexandria ALEX

Alex-ID: agm005994991 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Pa4FeO10

Alex-ID

agm005994991

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

196.55

Å³

晶胞参数 a

5.3986

晶胞参数 b

6.6102

晶胞参数 c

6.6102

α 角

80.40

β 角

65.90

γ 角

65.90

组成

元素组成（原子分数）

组成信息

化学式

Pa4FeO10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0149

eV/atom

形成能

-3.7720

eV/atom

校正后总能量

-152.6197

原始总能量

-142.8638

电子结构

间接带隙

0.0000

直接带隙

0.0071

费米能级态密度

9.3856

总磁矩

1.8968

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Pa3FeO8 Pa3O7 Fe

计算时间

2023-08-08 10:04:30.375568

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: agm005994991).

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 agm005994991
data_agm005994991
_cell_length_a     5.39856
_cell_length_b     6.61018
_cell_length_c     6.61018
_cell_angle_alpha  80.40102
_cell_angle_beta   65.89866
_cell_angle_gamma  65.89866
_cell_volume       196.55306
_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
  Pa1 Pa 0.39770 0.80611 0.39850 1.00000
  Pa2 Pa 0.79619 0.60150 0.80611 1.00000
  Pa3 Pa 0.20381 0.39850 0.19389 1.00000
  Pa4 Pa 0.60230 0.19389 0.60150 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.64543 0.30403 0.89726 1.00000
  O3 O 0.05054 0.10274 0.30403 1.00000
  O4 O 0.45732 0.89726 0.69597 1.00000
  O5 O 0.84671 0.69597 0.10274 1.00000
  O6 O 0.35457 0.69597 0.10274 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15329 0.30403 0.89726 1.00000
  O9 O 0.54268 0.10274 0.30403 1.00000
  O10 O 0.94946 0.89726 0.69597 1.00000

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