CaP2(HO2)4

Alexandria ALEX

Alex-ID: agm005262379 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaP2(HO2)4

Alex-ID

agm005262379

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

394.43

Å³

晶胞参数 a

6.8617

晶胞参数 b

7.6622

晶胞参数 c

9.4964

α 角

106.84

β 角

110.20

γ 角

109.11

组成

元素组成（原子分数）

组成信息

化学式

CaP2(HO2)4

2.00 · 6.7%

4.00 · 13.3%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0431

eV/atom

形成能

-2.3217

eV/atom

校正后总能量

-200.5427

原始总能量

-189.3060

电子结构

间接带隙

5.2706

直接带隙

5.3600

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_151_spg2

分解产物

CaP2(H2O3)3 CaP2H2O7

计算时间

2023-05-14 08:15:21.938829

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: agm005262379).

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 agm005262379
data_agm005262379
_cell_length_a     6.86170
_cell_length_b     7.66218
_cell_length_c     9.49639
_cell_angle_alpha  106.84093
_cell_angle_beta   110.20370
_cell_angle_gamma  109.11006
_cell_volume       394.42933
_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 0.63909 0.52110 0.73287 1.00000
  Ca2 Ca 0.36091 0.47890 0.26713 1.00000
  P1 P 0.82831 0.91811 0.66625 1.00000
  P2 P 0.17169 0.08189 0.33375 1.00000
  P3 P 0.25869 0.64224 0.89805 1.00000
  P4 P 0.74131 0.35776 0.10195 1.00000
  H1 H 0.89361 0.25238 0.73965 1.00000
  H2 H 0.10639 0.74762 0.26035 1.00000
  H3 H 0.09015 0.89359 0.87212 1.00000
  H4 H 0.90985 0.10641 0.12788 1.00000
  H5 H 0.31665 0.77687 0.15366 1.00000
  H6 H 0.68335 0.22313 0.84634 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.00000 1.00000
  O1 O 0.59363 0.72401 0.54005 1.00000
  O2 O 0.40637 0.27599 0.45995 1.00000
  O3 O 0.02417 0.97172 0.62064 1.00000
  O4 O 0.97583 0.02828 0.37936 1.00000
  O5 O 0.77945 0.10978 0.71987 1.00000
  O6 O 0.22055 0.89022 0.28013 1.00000
  O7 O 0.91991 0.88009 0.82720 1.00000
  O8 O 0.08009 0.11991 0.17280 1.00000
  O9 O 0.41370 0.58190 0.83888 1.00000
  O10 O 0.58630 0.41810 0.16112 1.00000
  O11 O 0.34345 0.66700 0.08912 1.00000
  O12 O 0.65655 0.33300 0.91088 1.00000
  O13 O 0.99289 0.49146 0.78947 1.00000
  O14 O 0.00711 0.50854 0.21053 1.00000
  O15 O 0.29760 0.86521 0.92274 1.00000
  O16 O 0.70240 0.13479 0.07726 1.00000

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