BaCr2(P2O7)2

Alexandria ALEX

Alex-ID: agm005277983 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaCr2(P2O7)2

Alex-ID

agm005277983

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

290.00

Å³

晶胞参数 a

6.2458

晶胞参数 b

6.2894

晶胞参数 c

7.9532

α 角

96.59

β 角

101.48

γ 角

105.71

组成

元素组成（原子分数）

组成信息

化学式

BaCr2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7928

eV/atom

校正后总能量

-170.8723

原始总能量

-157.0142

电子结构

间接带隙

2.9219

直接带隙

2.9434

费米能级态密度

0.0000

总磁矩

5.9986

μB

其他信息

原型 ID

AB2C4D14_11_spg2

分解产物

BaCr2(P2O7)2

计算时间

2023-05-08 19:17:57.520746

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: agm005277983).

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 agm005277983
data_agm005277983
_cell_length_a     6.24580
_cell_length_b     6.28944
_cell_length_c     7.95325
_cell_angle_alpha  96.58619
_cell_angle_beta   101.47573
_cell_angle_gamma  105.70580
_cell_volume       290.00465
_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 0.00000 1.00000
  Cr1 Cr 0.62560 0.31120 0.77211 1.00000
  Cr2 Cr 0.37440 0.68880 0.22789 1.00000
  P1 P 0.81735 0.53606 0.19372 1.00000
  P2 P 0.18265 0.46394 0.80628 1.00000
  P3 P 0.51781 0.75467 0.66533 1.00000
  P4 P 0.48219 0.24533 0.33467 1.00000
  O1 O 0.93407 0.32117 0.73094 1.00000
  O2 O 0.06593 0.67883 0.26906 1.00000
  O3 O 0.68375 0.63876 0.76158 1.00000
  O4 O 0.31625 0.36124 0.23842 1.00000
  O5 O 0.67299 0.69761 0.16349 1.00000
  O6 O 0.32701 0.30239 0.83651 1.00000
  O7 O 0.57206 0.98287 0.78305 1.00000
  O8 O 0.42794 0.01713 0.21695 1.00000
  O9 O 0.53065 0.76552 0.47925 1.00000
  O10 O 0.46935 0.23448 0.52075 1.00000
  O11 O 0.25885 0.60624 0.65968 1.00000
  O12 O 0.74115 0.39376 0.34032 1.00000
  O13 O 0.21717 0.63893 0.96899 1.00000
  O14 O 0.78283 0.36107 0.03101 1.00000

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