BaCrP2O7

Alexandria ALEX

Alex-ID: agm005248494 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaCrP2O7

Alex-ID

agm005248494

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

305.71

Å³

晶胞参数 a

5.4424

晶胞参数 b

7.5330

晶胞参数 c

7.6858

α 角

103.15

β 角

90.88

γ 角

94.50

组成

元素组成（原子分数）

组成信息

化学式

BaCrP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0046

eV/atom

形成能

-2.8907

eV/atom

校正后总能量

-177.7431

原始总能量

-163.8850

电子结构

间接带隙

3.0867

直接带隙

3.1012

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D7_40_spg2

分解产物

BaCrP2O7

计算时间

2023-05-09 05:26:19.835748

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: agm005248494).

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 agm005248494
data_agm005248494
_cell_length_a     5.44240
_cell_length_b     7.53295
_cell_length_c     7.68584
_cell_angle_alpha  103.15432
_cell_angle_beta   90.88007
_cell_angle_gamma  94.49511
_cell_volume       305.70851
_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 0.78839 0.72388 0.06879 1.00000
  Ba2 Ba 0.21161 0.27612 0.93121 1.00000
  Cr1 Cr 0.80748 0.85216 0.59826 1.00000
  Cr2 Cr 0.19252 0.14784 0.40174 1.00000
  P1 P 0.28169 0.68272 0.39956 1.00000
  P2 P 0.71831 0.31728 0.60044 1.00000
  P3 P 0.29862 0.76537 0.78746 1.00000
  P4 P 0.70138 0.23463 0.21254 1.00000
  O1 O 0.54210 0.77760 0.39350 1.00000
  O2 O 0.45790 0.22240 0.60650 1.00000
  O3 O 0.26796 0.62411 0.59222 1.00000
  O4 O 0.73204 0.37589 0.40778 1.00000
  O5 O 0.28323 0.65165 0.92785 1.00000
  O6 O 0.71677 0.34835 0.07215 1.00000
  O7 O 0.22486 0.51056 0.25727 1.00000
  O8 O 0.77514 0.48944 0.74273 1.00000
  O9 O 0.91699 0.10978 0.19953 1.00000
  O10 O 0.08301 0.89022 0.80047 1.00000
  O11 O 0.44953 0.12380 0.20357 1.00000
  O12 O 0.55047 0.87620 0.79643 1.00000
  O13 O 0.91762 0.17790 0.59468 1.00000
  O14 O 0.08238 0.82210 0.40532 1.00000

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