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AlP2H4O8F

Alexandria ALEX

Alex-ID: agm005288970 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
AlP2H4O8F
Alex-ID
agm005288970
元素数
5
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
699.23
ų
晶胞参数 a
4.8127
Å
晶胞参数 b
9.2222
Å
晶胞参数 c
15.7700
Å
α 角
92.56
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AlP2H4O8F
Al
4.00 · 6.3%
P
8.00 · 12.5%
H
16.00 · 25.0%
O
32.00 · 50.0%
F
4.00 · 6.3%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-2.3959
eV/atom
校正后总能量
-427.7813
eV
原始总能量
-405.3080
eV

电子结构

间接带隙
5.3424
eV
直接带隙
5.3424
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4E8_37_spg14

分解产物

PH3O4 AlF3 AlPO4

计算时间

2024-10-05 04:33:47

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: agm005288970).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005288970
data_agm005288970
_cell_length_a     4.81270
_cell_length_b     9.22216
_cell_length_c     15.77001
_cell_angle_alpha  92.55852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       699.22988
_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
  Al1 Al 0.25412 0.12761 0.79204 1.00000
  Al2 Al 0.24588 0.12761 0.29204 1.00000
  Al3 Al 0.75412 0.87239 0.70796 1.00000
  Al4 Al 0.74588 0.87239 0.20796 1.00000
  P1 P 0.99689 0.13241 0.10733 1.00000
  P2 P 0.24328 0.66412 0.65110 1.00000
  P3 P 0.25672 0.66412 0.15110 1.00000
  P4 P 0.50311 0.13241 0.60733 1.00000
  P5 P 0.49689 0.86759 0.39267 1.00000
  P6 P 0.74328 0.33588 0.84890 1.00000
  P7 P 0.75672 0.33588 0.34890 1.00000
  P8 P 0.00311 0.86759 0.89267 1.00000
  H1 H 0.20247 0.63669 0.01330 1.00000
  H2 H 0.07237 0.80571 0.43503 1.00000
  H3 H 0.28323 0.49599 0.74250 1.00000
  H4 H 0.20591 0.09968 0.98143 1.00000
  H5 H 0.29409 0.09968 0.48143 1.00000
  H6 H 0.21677 0.49599 0.24250 1.00000
  H7 H 0.42763 0.80571 0.93503 1.00000
  H8 H 0.29753 0.63669 0.51330 1.00000
  H9 H 0.70247 0.36331 0.48670 1.00000
  H10 H 0.57237 0.19429 0.06497 1.00000
  H11 H 0.78323 0.50401 0.75750 1.00000
  H12 H 0.70591 0.90032 0.51857 1.00000
  H13 H 0.79409 0.90032 0.01857 1.00000
  H14 H 0.71677 0.50401 0.25750 1.00000
  H15 H 0.92763 0.19429 0.56497 1.00000
  H16 H 0.79753 0.36331 0.98670 1.00000
  O1 O 0.98180 0.71790 0.18730 1.00000
  O2 O 0.02359 0.78010 0.64096 1.00000
  O3 O 0.11774 0.02357 0.89063 1.00000
  O4 O 0.13105 0.54213 0.71074 1.00000
  O5 O 0.10226 0.19892 0.18988 1.00000
  O6 O 0.23238 0.76734 0.93287 1.00000
  O7 O 0.25227 0.13730 0.54176 1.00000
  O8 O 0.28650 0.57669 0.56373 1.00000
  O9 O 0.21350 0.57669 0.06373 1.00000
  O10 O 0.24773 0.13730 0.04176 1.00000
  O11 O 0.26762 0.76734 0.43287 1.00000
  O12 O 0.39774 0.19892 0.68988 1.00000
  O13 O 0.36895 0.54213 0.21074 1.00000
  O14 O 0.38226 0.02357 0.39063 1.00000
  O15 O 0.47641 0.78010 0.14096 1.00000
  O16 O 0.51820 0.71790 0.68730 1.00000
  O17 O 0.48180 0.28210 0.31270 1.00000
  O18 O 0.52359 0.21990 0.85904 1.00000
  O19 O 0.61774 0.97643 0.60937 1.00000
  O20 O 0.63105 0.45787 0.78926 1.00000
  O21 O 0.60226 0.80108 0.31012 1.00000
  O22 O 0.73238 0.23266 0.56713 1.00000
  O23 O 0.75227 0.86270 0.95824 1.00000
  O24 O 0.78650 0.42331 0.93627 1.00000
  O25 O 0.71350 0.42331 0.43627 1.00000
  O26 O 0.74773 0.86270 0.45824 1.00000
  O27 O 0.76762 0.23266 0.06713 1.00000
  O28 O 0.89774 0.80108 0.81012 1.00000
  O29 O 0.86895 0.45787 0.28926 1.00000
  O30 O 0.88226 0.97643 0.10937 1.00000
  O31 O 0.97641 0.21990 0.35904 1.00000
  O32 O 0.01820 0.28210 0.81270 1.00000
  F1 F 0.01856 0.96639 0.27307 1.00000
  F2 F 0.48144 0.96639 0.77307 1.00000
  F3 F 0.51856 0.03361 0.22693 1.00000
  F4 F 0.98144 0.03361 0.72693 1.00000
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