CaAg4(PO3)4

Alexandria ALEX

Alex-ID: agm005251306 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaAg4(PO3)4

Alex-ID

agm005251306

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

340.75

Å³

晶胞参数 a

4.3150

晶胞参数 b

5.7617

晶胞参数 c

13.8946

α 角

81.09

β 角

92.02

γ 角

87.91

组成

元素组成（原子分数）

组成信息

化学式

CaAg4(PO3)4

1.00 · 4.8%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1890

eV/atom

形成能

-2.0204

eV/atom

校正后总能量

-136.9744

原始总能量

-128.5469

电子结构

间接带隙

0.1711

直接带隙

0.3630

费米能级态密度

0.8940

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D12_90_spg1

分解产物

Ca(PO3)2 AgPO3 Ag

计算时间

2023-05-08 21:31:23.151410

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: agm005251306).

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 agm005251306
data_agm005251306
_cell_length_a     4.31497
_cell_length_b     5.76174
_cell_length_c     13.89458
_cell_angle_alpha  81.08660
_cell_angle_beta   92.02013
_cell_angle_gamma  87.91411
_cell_volume       340.75252
_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
  Ca1 Ca 0.93008 0.49859 0.83520 1.00000
  Ag1 Ag 0.38636 0.37185 0.03198 1.00000
  Ag2 Ag 0.70757 0.72943 0.52212 1.00000
  Ag3 Ag 0.52886 0.31938 0.38281 1.00000
  Ag4 Ag 0.88847 0.65420 0.03634 1.00000
  P1 P 0.31891 0.00243 0.77549 1.00000
  P2 P 0.81665 0.21750 0.64557 1.00000
  P3 P 0.13661 0.77777 0.34605 1.00000
  P4 P 0.59314 0.99240 0.21525 1.00000
  O1 O 0.16150 0.11929 0.85093 1.00000
  O2 O 0.43450 0.74795 0.79709 1.00000
  O3 O 0.58876 0.17619 0.73832 1.00000
  O4 O 0.08588 0.01361 0.68009 1.00000
  O5 O 0.93615 0.45773 0.65545 1.00000
  O6 O 0.66527 0.16252 0.55474 1.00000
  O7 O 0.28250 0.88257 0.42987 1.00000
  O8 O 0.01735 0.53320 0.36975 1.00000
  O9 O 0.86584 0.96462 0.30131 1.00000
  O10 O 0.37089 0.77806 0.25794 1.00000
  O11 O 0.43569 0.22655 0.21981 1.00000
  O12 O 0.71013 0.94084 0.12054 1.00000

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