BaSr2PrY2Cr2(NiO7)2

Alexandria ALEX

Alex-ID: agm010341251 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

BaSr2PrY2Cr2(NiO7)2

Alex-ID

agm010341251

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

316.14

Å³

晶胞参数 a

3.8739

晶胞参数 b

3.8739

晶胞参数 c

21.0659

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaSr2PrY2Cr2(NiO7)2

1.00 · 4.2%

2.00 · 8.3%

1.00 · 4.2%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.1337

eV/atom

形成能

-2.6259

eV/atom

校正后总能量

-186.2634

原始总能量

-168.0774

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.5904

总磁矩

7.1025

μB

其他信息

原型 ID

ABC2D2E2F2G14_0_spg99

分解产物

Pr3YO6 PrCrO3 Sr2CrO4 Ba3Cr2O8 BaCrO4 Y2O3 NiO

计算时间

2024-06-24 11:36:29.679624

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: agm010341251).

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 agm010341251
data_agm010341251
_cell_length_a     3.87391
_cell_length_b     3.87391
_cell_length_c     21.06594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.14113
_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 0.00000 0.00000 0.55859 1.00000
  Sr1 Sr 0.00000 0.00000 0.76384 1.00000
  Sr2 Sr 0.50000 0.50000 0.23963 1.00000
  Pr1 Pr 0.50000 0.50000 0.06124 1.00000
  Y1 Y 0.50000 0.50000 0.42252 1.00000
  Y2 Y 0.00000 0.00000 0.94139 1.00000
  Cr1 Cr 0.50000 0.50000 0.66614 1.00000
  Cr2 Cr 0.00000 0.00000 0.34355 1.00000
  Ni1 Ni 0.50000 0.50000 0.84856 1.00000
  Ni2 Ni 0.00000 0.00000 0.15985 1.00000
  O1 O 0.50000 0.50000 0.75475 1.00000
  O2 O 0.00000 0.00000 0.25347 1.00000
  O3 O 0.00000 0.50000 0.65686 1.00000
  O4 O 0.50000 0.00000 0.65686 1.00000
  O5 O 0.50000 0.00000 0.35005 1.00000
  O6 O 0.00000 0.50000 0.35005 1.00000
  O7 O 0.50000 0.50000 0.52479 1.00000
  O8 O 0.00000 0.00000 0.43562 1.00000
  O9 O 0.00000 0.50000 0.99802 1.00000
  O10 O 0.50000 0.00000 0.99802 1.00000
  O11 O 0.00000 0.50000 0.86167 1.00000
  O12 O 0.50000 0.00000 0.86167 1.00000
  O13 O 0.50000 0.00000 0.14643 1.00000
  O14 O 0.00000 0.50000 0.14643 1.00000

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