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PH5CO3

Alexandria ALEX

Alex-ID: agm005229751 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
PH5CO3
Alex-ID
agm005229751
元素数
4
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
895.08
ų
晶胞参数 a
15.4316
Å
晶胞参数 b
5.9396
Å
晶胞参数 c
10.3762
Å
α 角
90.00
°
β 角
109.75
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PH5CO3
P
8.00 · 10.0%
H
40.00 · 50.0%
C
8.00 · 10.0%
O
24.00 · 30.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3140
eV/atom
校正后总能量
-470.7743
eV
原始总能量
-453.9193
eV

电子结构

间接带隙
6.0090
eV
直接带隙
6.0090
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3D5_93_spg14

分解产物

PH5CO3

计算时间

2024-10-19 02:11:56

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: agm005229751).

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 agm005229751
data_agm005229751
_cell_length_a     15.43165
_cell_length_b     5.93956
_cell_length_c     10.37617
_cell_angle_alpha  90.00000
_cell_angle_beta   109.75370
_cell_angle_gamma  90.00000
_cell_volume       895.08481
_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
  P1 P 0.41340 0.12262 0.10947 1.00000
  P2 P 0.58660 0.62262 0.39053 1.00000
  P3 P 0.58660 0.87738 0.89053 1.00000
  P4 P 0.41340 0.37738 0.60947 1.00000
  P5 P 0.08759 0.61547 0.19685 1.00000
  P6 P 0.91241 0.11547 0.30315 1.00000
  P7 P 0.91241 0.38453 0.80315 1.00000
  P8 P 0.08759 0.88453 0.69685 1.00000
  H1 H 0.44072 0.91458 0.29746 1.00000
  H2 H 0.55928 0.41458 0.20254 1.00000
  H3 H 0.55928 0.08542 0.70254 1.00000
  H4 H 0.44072 0.58542 0.79746 1.00000
  H5 H 0.42959 0.87376 0.95770 1.00000
  H6 H 0.57041 0.37376 0.54230 1.00000
  H7 H 0.57041 0.12624 0.04230 1.00000
  H8 H 0.42959 0.62624 0.45770 1.00000
  H9 H 0.32850 0.38535 0.94326 1.00000
  H10 H 0.67150 0.88535 0.55674 1.00000
  H11 H 0.67150 0.61465 0.05674 1.00000
  H12 H 0.32850 0.11465 0.44326 1.00000
  H13 H 0.26148 0.27869 0.04172 1.00000
  H14 H 0.73852 0.77869 0.45828 1.00000
  H15 H 0.73852 0.72131 0.95828 1.00000
  H16 H 0.26148 0.22131 0.54172 1.00000
  H17 H 0.34858 0.48702 0.11301 1.00000
  H18 H 0.65142 0.98702 0.38699 1.00000
  H19 H 0.65142 0.51298 0.88699 1.00000
  H20 H 0.34858 0.01298 0.61301 1.00000
  H21 H 0.05687 0.41755 0.35796 1.00000
  H22 H 0.94313 0.91755 0.14204 1.00000
  H23 H 0.94313 0.58245 0.64204 1.00000
  H24 H 0.05687 0.08245 0.85796 1.00000
  H25 H 0.06687 0.36110 0.03038 1.00000
  H26 H 0.93313 0.86110 0.46962 1.00000
  H27 H 0.93313 0.63890 0.96962 1.00000
  H28 H 0.06687 0.13890 0.53038 1.00000
  H29 H 0.16085 0.97235 0.26233 1.00000
  H30 H 0.83915 0.47235 0.23767 1.00000
  H31 H 0.83915 0.02765 0.73767 1.00000
  H32 H 0.16085 0.52765 0.76233 1.00000
  H33 H 0.24269 0.74877 0.28252 1.00000
  H34 H 0.75731 0.24877 0.21748 1.00000
  H35 H 0.75731 0.25123 0.71748 1.00000
  H36 H 0.24269 0.75123 0.78252 1.00000
  H37 H 0.17982 0.85717 0.11517 1.00000
  H38 H 0.82018 0.35717 0.38483 1.00000
  H39 H 0.82018 0.14283 0.88483 1.00000
  H40 H 0.17982 0.64283 0.61517 1.00000
  C1 C 0.32961 0.33891 0.04615 1.00000
  C2 C 0.67039 0.83891 0.45385 1.00000
  C3 C 0.67039 0.66109 0.95385 1.00000
  C4 C 0.32961 0.16109 0.54615 1.00000
  C5 C 0.17659 0.81770 0.21679 1.00000
  C6 C 0.82341 0.31770 0.28321 1.00000
  C7 C 0.82341 0.18230 0.78321 1.00000
  C8 C 0.17659 0.68230 0.71679 1.00000
  O1 O 0.40264 0.05148 0.24904 1.00000
  O2 O 0.59736 0.55148 0.25096 1.00000
  O3 O 0.59736 0.94852 0.75096 1.00000
  O4 O 0.40264 0.44852 0.74904 1.00000
  O5 O 0.38557 0.91510 0.00974 1.00000
  O6 O 0.61443 0.41510 0.49026 1.00000
  O7 O 0.61443 0.08490 0.99026 1.00000
  O8 O 0.38557 0.58490 0.50974 1.00000
  O9 O 0.51062 0.20274 0.12513 1.00000
  O10 O 0.48938 0.70274 0.37487 1.00000
  O11 O 0.48938 0.79726 0.87487 1.00000
  O12 O 0.51062 0.29726 0.62513 1.00000
  O13 O 0.09611 0.55177 0.34755 1.00000
  O14 O 0.90389 0.05177 0.15245 1.00000
  O15 O 0.90389 0.44823 0.65245 1.00000
  O16 O 0.09611 0.94823 0.84755 1.00000
  O17 O 0.11068 0.39880 0.12763 1.00000
  O18 O 0.88932 0.89880 0.37237 1.00000
  O19 O 0.88932 0.60120 0.87237 1.00000
  O20 O 0.11068 0.10120 0.62763 1.00000
  O21 O 0.99263 0.70728 0.11330 1.00000
  O22 O 0.00737 0.20728 0.38670 1.00000
  O23 O 0.00737 0.29272 0.88670 1.00000
  O24 O 0.99263 0.79272 0.61330 1.00000
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