SrCaP2PbO8

Alexandria ALEX

Alex-ID: agm010932692 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrCaP2PbO8

Alex-ID

agm010932692

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

382.86

Å³

晶胞参数 a

5.9667

晶胞参数 b

6.8994

晶胞参数 c

10.3415

α 角

105.68

β 角

104.99

γ 角

99.61

组成

元素组成（原子分数）

组成信息

化学式

SrCaP2PbO8

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

0.0361

eV/atom

形成能

-2.9594

eV/atom

校正后总能量

-192.7143

原始总能量

-181.4776

电子结构

间接带隙

4.1072

直接带隙

4.1169

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E8_4_spg2

分解产物

P2Pb3O8 Ca3(PO4)2 Sr3(PO4)2

计算时间

2024-08-25 00:03:12.908257

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: agm010932692).

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 agm010932692
data_agm010932692
_cell_length_a     5.96667
_cell_length_b     6.89939
_cell_length_c     10.34147
_cell_angle_alpha  105.68389
_cell_angle_beta   104.99469
_cell_angle_gamma  99.60846
_cell_volume       382.85809
_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 0.76139 0.24964 0.04290 1.00000
  Sr2 Sr 0.23861 0.75036 0.95710 1.00000
  Ca1 Ca 0.63967 0.23909 0.67315 1.00000
  Ca2 Ca 0.36033 0.76091 0.32685 1.00000
  P1 P 0.85954 0.80594 0.19840 1.00000
  P2 P 0.14046 0.19406 0.80160 1.00000
  P3 P 0.51004 0.26386 0.29377 1.00000
  P4 P 0.48996 0.73614 0.70623 1.00000
  Pb1 Pb 0.91217 0.75180 0.56919 1.00000
  Pb2 Pb 0.08783 0.24820 0.43081 1.00000
  O1 O 0.01384 0.34499 0.88098 1.00000
  O2 O 0.58854 0.71098 0.16389 1.00000
  O3 O 0.08960 0.98164 0.82582 1.00000
  O4 O 0.64652 0.57737 0.67996 1.00000
  O5 O 0.41146 0.28902 0.83611 1.00000
  O6 O 0.49313 0.86117 0.59815 1.00000
  O7 O 0.50687 0.13883 0.40185 1.00000
  O8 O 0.57818 0.88266 0.85982 1.00000
  O9 O 0.91040 0.01836 0.17418 1.00000
  O10 O 0.42182 0.11734 0.14018 1.00000
  O11 O 0.98616 0.65501 0.11902 1.00000
  O12 O 0.00125 0.85276 0.36058 1.00000
  O13 O 0.99875 0.14724 0.63942 1.00000
  O14 O 0.77329 0.39308 0.32827 1.00000
  O15 O 0.35348 0.42263 0.32004 1.00000
  O16 O 0.22671 0.60692 0.67173 1.00000

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