BaErPa2O8

Alexandria ALEX

Alex-ID: agm004897601 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

BaErPa2O8

Alex-ID

agm004897601

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

170.24

Å³

晶胞参数 a

5.5750

晶胞参数 b

5.5750

晶胞参数 c

6.7484

α 角

114.40

β 角

114.40

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaErPa2O8

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1871

eV/atom

形成能

-3.7187

eV/atom

校正后总能量

-109.7727

原始总能量

-104.1544

电子结构

间接带隙

0.0000

直接带隙

0.0205

费米能级态密度

7.2952

总磁矩

0.7083

μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

ErPaO4 Ba2Pa2O7 BaO10 BaPa2O6

计算时间

2023-01-01 22:25:17.466609

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: agm004897601).

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 agm004897601
data_agm004897601
_cell_length_a     5.57504
_cell_length_b     5.57504
_cell_length_c     6.74843
_cell_angle_alpha  114.39733
_cell_angle_beta   114.39733
_cell_angle_gamma  90.00000
_cell_volume       170.23996
_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 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.25000 0.75000 0.50000 1.00000
  O1 O 0.88240 0.84228 0.23576 1.00000
  O2 O 0.35336 0.39348 0.23576 1.00000
  O3 O 0.60618 0.64726 0.76314 1.00000
  O4 O 0.15696 0.11588 0.76314 1.00000
  O5 O 0.88412 0.39382 0.23686 1.00000
  O6 O 0.35274 0.84304 0.23686 1.00000
  O7 O 0.15772 0.64664 0.76424 1.00000
  O8 O 0.60652 0.11760 0.76424 1.00000

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