SrCr2(P2O7)2

Alexandria ALEX

Alex-ID: agm020043517 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrCr2(P2O7)2

Alex-ID

agm020043517

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

279.14

Å³

晶胞参数 a

6.1806

晶胞参数 b

6.2342

晶胞参数 c

7.8446

α 角

96.17

β 角

102.13

γ 角

106.29

组成

元素组成（原子分数）

组成信息

化学式

SrCr2(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

-2.7818

eV/atom

校正后总能量

-170.4080

原始总能量

-156.5499

电子结构

间接带隙

3.0219

直接带隙

3.0511

费米能级态密度

0.0000

总磁矩

5.9992

μB

其他信息

原型 ID

AB2C4D14_6_spg2

分解产物

SrCr2(P2O7)2

计算时间

2024-12-05 16:25:58

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: agm020043517).

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 agm020043517
data_agm020043517
_cell_length_a     6.18056
_cell_length_b     6.23416
_cell_length_c     7.84461
_cell_angle_alpha  96.16997
_cell_angle_beta   102.13228
_cell_angle_gamma  106.29497
_cell_volume       279.13864
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.62681 0.30751 0.77550 1.00000
  Cr2 Cr 0.37319 0.69249 0.22450 1.00000
  P1 P 0.81866 0.53909 0.19441 1.00000
  P2 P 0.18134 0.46091 0.80559 1.00000
  P3 P 0.52743 0.75384 0.66699 1.00000
  P4 P 0.47257 0.24616 0.33301 1.00000
  O1 O 0.93046 0.31081 0.72570 1.00000
  O2 O 0.06954 0.68919 0.27430 1.00000
  O3 O 0.69880 0.64072 0.76602 1.00000
  O4 O 0.30120 0.35928 0.23398 1.00000
  O5 O 0.67185 0.69884 0.15313 1.00000
  O6 O 0.32815 0.30116 0.84687 1.00000
  O7 O 0.58049 0.98013 0.79091 1.00000
  O8 O 0.41951 0.01987 0.20909 1.00000
  O9 O 0.54186 0.77097 0.47932 1.00000
  O10 O 0.45814 0.22903 0.52068 1.00000
  O11 O 0.26460 0.59795 0.65528 1.00000
  O12 O 0.73540 0.40205 0.34472 1.00000
  O13 O 0.20890 0.64400 0.96370 1.00000
  O14 O 0.79110 0.35600 0.03630 1.00000

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