Ac2FePtO8

Alexandria ALEX

Alex-ID: agm004899208 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac2FePtO8

Alex-ID

agm004899208

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

174.82

Å³

晶胞参数 a

4.9189

晶胞参数 b

6.1728

晶胞参数 c

6.2782

α 角

90.88

β 角

89.95

γ 角

113.48

组成

元素组成（原子分数）

组成信息

化学式

Ac2FePtO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1510

eV/atom

形成能

-2.2041

eV/atom

校正后总能量

-88.8829

原始总能量

-80.5315

电子结构

间接带隙

0.0000

直接带隙

0.0065

费米能级态密度

6.3631

总磁矩

4.3152

μB

其他信息

原型 ID

ABC2D8_928_spg12

分解产物

Ac4Pt6O19 AcFeO3 PtO4 AcO3

计算时间

2023-03-26 14:01:03.675049

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: agm004899208).

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

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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 agm004899208
data_agm004899208
_cell_length_a     4.91888
_cell_length_b     6.17283
_cell_length_c     6.27820
_cell_angle_alpha  90.87568
_cell_angle_beta   89.94685
_cell_angle_gamma  113.47745
_cell_volume       174.82336
_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
  Ac1 Ac 0.31293 0.62552 0.74943 1.00000
  Ac2 Ac 0.68707 0.37448 0.25057 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.24145 0.97421 0.25002 1.00000
  O2 O 0.82626 0.65288 0.95678 1.00000
  O3 O 0.73297 0.97447 0.25047 1.00000
  O4 O 0.75855 0.02579 0.74998 1.00000
  O5 O 0.17374 0.34712 0.04322 1.00000
  O6 O 0.26703 0.02553 0.74953 1.00000
  O7 O 0.83566 0.67189 0.53297 1.00000
  O8 O 0.16434 0.32811 0.46703 1.00000

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