SrZnP2WO8

Alexandria ALEX

Alex-ID: agm005240282 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrZnP2WO8

Alex-ID

agm005240282

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

341.80

Å³

晶胞参数 a

5.3927

晶胞参数 b

7.4719

晶胞参数 c

9.5431

α 角

104.13

β 角

102.31

γ 角

106.02

组成

元素组成（原子分数）

组成信息

化学式

SrZnP2WO8

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

0.2430

eV/atom

形成能

-2.4060

eV/atom

校正后总能量

-195.3674

原始总能量

-175.4287

电子结构

间接带隙

2.2728

直接带隙

2.3060

费米能级态密度

0.0000

总磁矩

4.0080

μB

其他信息

原型 ID

ABCD2E8_21_spg2

分解产物

Sr2P2O7 P3(WO6)2 SrZn2(PO4)2 W WO2

计算时间

2023-05-10 21:42:59.857356

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: agm005240282).

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 agm005240282
data_agm005240282
_cell_length_a     5.39271
_cell_length_b     7.47187
_cell_length_c     9.54306
_cell_angle_alpha  104.13291
_cell_angle_beta   102.30633
_cell_angle_gamma  106.01507
_cell_volume       341.79893
_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 0.18729 0.78359 0.04843 1.00000
  Sr2 Sr 0.81271 0.21641 0.95157 1.00000
  Zn1 Zn 0.92076 0.39388 0.62204 1.00000
  Zn2 Zn 0.07924 0.60612 0.37796 1.00000
  P1 P 0.50765 0.43490 0.22043 1.00000
  P2 P 0.49235 0.56510 0.77957 1.00000
  P3 P 0.83692 0.02421 0.28530 1.00000
  P4 P 0.16308 0.97579 0.71470 1.00000
  W1 W 0.59372 0.81533 0.54639 1.00000
  W2 W 0.40628 0.18467 0.45361 1.00000
  O1 O 0.72118 0.53363 0.88447 1.00000
  O2 O 0.76626 0.45241 0.17033 1.00000
  O3 O 0.59147 0.77053 0.75583 1.00000
  O4 O 0.95905 0.08837 0.68915 1.00000
  O5 O 0.23374 0.54759 0.82967 1.00000
  O6 O 0.97975 0.75971 0.62820 1.00000
  O7 O 0.02025 0.24029 0.37180 1.00000
  O8 O 0.29890 0.02726 0.88348 1.00000
  O9 O 0.40853 0.22947 0.24417 1.00000
  O10 O 0.70110 0.97274 0.11652 1.00000
  O11 O 0.27882 0.46637 0.11553 1.00000
  O12 O 0.62144 0.59544 0.38048 1.00000
  O13 O 0.37856 0.40456 0.61952 1.00000
  O14 O 0.60356 0.96991 0.36709 1.00000
  O15 O 0.04095 0.91163 0.31085 1.00000
  O16 O 0.39644 0.03009 0.63291 1.00000

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