Ba3Sr3Fe2PdO12

Alexandria ALEX

Alex-ID: agm010827366 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba3Sr3Fe2PdO12

Alex-ID

agm010827366

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

313.30

Å³

晶胞参数 a

7.0747

晶胞参数 b

7.0747

晶胞参数 c

10.6963

α 角

56.40

β 角

56.40

γ 角

47.25

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sr3Fe2PdO12

3.00 · 14.3%

2.00 · 9.5%

1.00 · 4.8%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0325

eV/atom

形成能

-2.4016

eV/atom

校正后总能量

-142.8875

原始总能量

-128.9940

电子结构

间接带隙

0.0000

直接带隙

0.0520

费米能级态密度

9.2478

总磁矩

8.3607

μB

其他信息

原型 ID

AB2C3D3E12_2_spg8

分解产物

Ba4Fe2PdO10 Ba3SrPdO6 Sr2FeO4 BaPdO3

计算时间

2024-04-08 01:14:19

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: agm010827366).

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 agm010827366
data_agm010827366
_cell_length_a     7.07471
_cell_length_b     7.07471
_cell_length_c     10.69635
_cell_angle_alpha  56.39817
_cell_angle_beta   56.39817
_cell_angle_gamma  47.24842
_cell_volume       313.30076
_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
  Ba1 Ba 0.31578 0.31578 0.66441 1.00000
  Ba2 Ba 0.64055 0.64055 0.00360 1.00000
  Ba3 Ba 0.35511 0.35511 0.00192 1.00000
  Sr1 Sr 0.97207 0.97207 0.33449 1.00000
  Sr2 Sr 0.69202 0.69202 0.33688 1.00000
  Sr3 Sr 0.03264 0.03264 0.66121 1.00000
  Fe1 Fe 0.33054 0.33054 0.33727 1.00000
  Fe2 Fe 0.67181 0.67181 0.66106 1.00000
  Pd1 Pd 0.99824 0.99824 0.00085 1.00000
  O1 O 0.17084 0.17084 0.34684 1.00000
  O2 O 0.84321 0.84321 0.99521 1.00000
  O3 O 0.52559 0.52559 0.65242 1.00000
  O4 O 0.82673 0.82673 0.65564 1.00000
  O5 O 0.48663 0.48663 0.33475 1.00000
  O6 O 0.15083 0.15083 0.01173 1.00000
  O7 O 0.66402 0.15089 0.17704 1.00000
  O8 O 0.33267 0.83727 0.82604 1.00000
  O9 O 0.99959 0.50297 0.49777 1.00000
  O10 O 0.50297 0.99959 0.49777 1.00000
  O11 O 0.15089 0.66402 0.17704 1.00000
  O12 O 0.83727 0.33267 0.82604 1.00000

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