SrBi(PO4)2

Alexandria ALEX

Alex-ID: agm005279883 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrBi(PO4)2

Alex-ID

agm005279883

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

348.75

Å³

晶胞参数 a

5.3818

晶胞参数 b

7.2441

晶胞参数 c

9.5862

α 角

104.60

β 角

93.27

γ 角

103.64

组成

元素组成（原子分数）

组成信息

化学式

SrBi(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1187

eV/atom

形成能

-2.5927

eV/atom

校正后总能量

-174.3355

原始总能量

-163.0989

电子结构

间接带隙

0.0000

直接带隙

0.0097

费米能级态密度

14.4203

总磁矩

2.1495

μB

其他信息

原型 ID

ABC2D8_1040_spg2

分解产物

Bi3P3O14 Sr2P2O7 BiPO4

计算时间

2023-05-10 06:11:46.331563

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: agm005279883).

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 agm005279883
data_agm005279883
_cell_length_a     5.38184
_cell_length_b     7.24408
_cell_length_c     9.58617
_cell_angle_alpha  104.59832
_cell_angle_beta   93.27416
_cell_angle_gamma  103.64332
_cell_volume       348.75009
_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 0.17742 0.80274 0.06929 1.00000
  Sr2 Sr 0.82258 0.19726 0.93071 1.00000
  Bi1 Bi 0.70828 0.79384 0.54618 1.00000
  Bi2 Bi 0.29172 0.20616 0.45382 1.00000
  P1 P 0.39713 0.39193 0.19833 1.00000
  P2 P 0.60287 0.60807 0.80167 1.00000
  P3 P 0.75982 0.01195 0.28670 1.00000
  P4 P 0.24018 0.98805 0.71330 1.00000
  O1 O 0.79401 0.53658 0.88783 1.00000
  O2 O 0.64871 0.42149 0.12905 1.00000
  O3 O 0.71383 0.82770 0.80359 1.00000
  O4 O 0.05212 0.10360 0.66235 1.00000
  O5 O 0.35129 0.57851 0.87095 1.00000
  O6 O 0.11996 0.76704 0.62688 1.00000
  O7 O 0.88004 0.23296 0.37312 1.00000
  O8 O 0.27037 0.02922 0.87912 1.00000
  O9 O 0.28617 0.17230 0.19641 1.00000
  O10 O 0.72963 0.97078 0.12088 1.00000
  O11 O 0.20599 0.46342 0.11217 1.00000
  O12 O 0.44079 0.50166 0.36368 1.00000
  O13 O 0.55921 0.49834 0.63632 1.00000
  O14 O 0.49419 0.93855 0.34008 1.00000
  O15 O 0.94788 0.89640 0.33765 1.00000
  O16 O 0.50581 0.06145 0.65992 1.00000

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