SrCr(PO3)4

Alexandria ALEX

Alex-ID: agm022076571 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SrCr(PO3)4

Alex-ID

agm022076571

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

526.92

Å³

晶胞参数 a

7.8755

晶胞参数 b

7.8755

晶胞参数 c

10.3617

α 角

66.01

β 角

113.99

γ 角

108.78

组成

元素组成（原子分数）

组成信息

化学式

SrCr(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-2.7628

eV/atom

校正后总能量

-284.3633

原始总能量

-263.4824

电子结构

间接带隙

2.8085

直接带隙

2.8207

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4D12_66_spg2

分解产物

CrP4 Sr(PO3)2 SrCrP2O7 Cr(PO3)3

计算时间

2024-12-22 17:15:45

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: agm022076571).

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 agm022076571
data_agm022076571
_cell_length_a     7.87553
_cell_length_b     7.87553
_cell_length_c     10.36171
_cell_angle_alpha  66.01328
_cell_angle_beta   113.98672
_cell_angle_gamma  108.78461
_cell_volume       526.92144
_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 0.04009 0.04009 0.25000 1.00000
  Sr2 Sr 0.95991 0.95991 0.75000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  P1 P 0.67536 0.30336 0.20024 1.00000
  P2 P 0.30336 0.67536 0.29976 1.00000
  P3 P 0.32464 0.69664 0.79976 1.00000
  P4 P 0.69664 0.32464 0.70024 1.00000
  P5 P 0.28099 0.29057 0.96920 1.00000
  P6 P 0.29057 0.28099 0.53080 1.00000
  P7 P 0.71901 0.70943 0.03080 1.00000
  P8 P 0.70943 0.71901 0.46920 1.00000
  O1 O 0.70201 0.52641 0.17525 1.00000
  O2 O 0.52641 0.70201 0.32475 1.00000
  O3 O 0.29799 0.47359 0.82475 1.00000
  O4 O 0.47359 0.29799 0.67525 1.00000
  O5 O 0.49848 0.27183 0.05721 1.00000
  O6 O 0.27183 0.49848 0.44279 1.00000
  O7 O 0.50152 0.72816 0.94279 1.00000
  O8 O 0.72816 0.50152 0.55721 1.00000
  O9 O 0.62769 0.19138 0.34060 1.00000
  O10 O 0.19138 0.62769 0.15940 1.00000
  O11 O 0.37231 0.80862 0.65940 1.00000
  O12 O 0.80862 0.37231 0.84060 1.00000
  O13 O 0.84398 0.27439 0.18317 1.00000
  O14 O 0.27439 0.84398 0.31683 1.00000
  O15 O 0.15602 0.72561 0.81683 1.00000
  O16 O 0.72561 0.15602 0.68317 1.00000
  O17 O 0.19896 0.33083 0.06198 1.00000
  O18 O 0.33083 0.19896 0.43802 1.00000
  O19 O 0.80104 0.66917 0.93802 1.00000
  O20 O 0.66917 0.80104 0.56198 1.00000
  O21 O 0.18335 0.12071 0.92124 1.00000
  O22 O 0.12071 0.18335 0.57876 1.00000
  O23 O 0.81665 0.87929 0.07876 1.00000
  O24 O 0.87929 0.81665 0.42124 1.00000

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