SrCdP2PbO8

Alexandria ALEX

Alex-ID: agm010933112 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrCdP2PbO8

Alex-ID

agm010933112

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

432.17

Å³

晶胞参数 a

5.1892

晶胞参数 b

9.3858

晶胞参数 c

10.1616

α 角

115.34

β 角

101.70

γ 角

93.28

组成

元素组成（原子分数）

组成信息

化学式

SrCdP2PbO8

2.00 · 7.7%

4.00 · 15.4%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-2.6327

eV/atom

校正后总能量

-182.0627

原始总能量

-170.8260

电子结构

间接带隙

3.5595

直接带隙

3.7131

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E8_24_spg2

分解产物

SrCd2(PO4)2 Sr3(PO4)2 P2Pb3O8

计算时间

2024-10-31 21:50:43.994522

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: agm010933112).

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 agm010933112
data_agm010933112
_cell_length_a     5.18925
_cell_length_b     9.38582
_cell_length_c     10.16164
_cell_angle_alpha  115.34124
_cell_angle_beta   101.70220
_cell_angle_gamma  93.27737
_cell_volume       432.16888
_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 0.81421 0.76171 0.97704 1.00000
  Sr2 Sr 0.18579 0.23829 0.02296 1.00000
  Cd1 Cd 0.03810 0.62017 0.33129 1.00000
  Cd2 Cd 0.96190 0.37983 0.66871 1.00000
  P1 P 0.54720 0.29247 0.79230 1.00000
  P2 P 0.45280 0.70753 0.20770 1.00000
  P3 P 0.16825 0.77732 0.73639 1.00000
  P4 P 0.83175 0.22268 0.26361 1.00000
  Pb1 Pb 0.31674 0.06448 0.34198 1.00000
  Pb2 Pb 0.68326 0.93552 0.65802 1.00000
  O1 O 0.31140 0.53486 0.14593 1.00000
  O2 O 0.24468 0.27945 0.78926 1.00000
  O3 O 0.32502 0.79746 0.11875 1.00000
  O4 O 0.95110 0.36205 0.24011 1.00000
  O5 O 0.75532 0.72055 0.21074 1.00000
  O6 O 0.95342 0.24213 0.42581 1.00000
  O7 O 0.04658 0.75787 0.57419 1.00000
  O8 O 0.92213 0.06890 0.15449 1.00000
  O9 O 0.67498 0.20254 0.88125 1.00000
  O10 O 0.07787 0.93110 0.84551 1.00000
  O11 O 0.68860 0.46514 0.85407 1.00000
  O12 O 0.58288 0.20179 0.62617 1.00000
  O13 O 0.41712 0.79821 0.37383 1.00000
  O14 O 0.47634 0.79334 0.76867 1.00000
  O15 O 0.04890 0.63795 0.75989 1.00000
  O16 O 0.52366 0.20666 0.23133 1.00000

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