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CoPH8C3N3O7

Alexandria ALEX

Alex-ID: agm005268769 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
CoPH8C3N3O7
Alex-ID
agm005268769
元素数
6
位点数
92
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,021.86
ų
晶胞参数 a
7.4525
Å
晶胞参数 b
8.8052
Å
晶胞参数 c
15.8943
Å
α 角
101.55
°
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
CoPH8C3N3O7
Co
4.00 · 4.3%
P
4.00 · 4.3%
H
32.00 · 34.8%
C
12.00 · 13.0%
N
12.00 · 13.0%
O
28.00 · 30.4%

能量与稳定性

凸包上方能量
0.0833
eV/atom
形成能
-1.2013
eV/atom
校正后总能量
-609.2761
eV
原始总能量
-582.1160
eV

电子结构

间接带隙
2.8083
eV
直接带隙
2.8083
eV
费米能级态密度
0.0000
总磁矩
12.1426
μB

其他信息

原型 ID

ABC3D3E7F8_0_spg14

分解产物

PH9(NO2)2 Co3(PO4)2 P3H30N7O12 HCNO CoCO3 C

计算时间

2024-10-18 16:06:13

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: agm005268769).

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 agm005268769
data_agm005268769
_cell_length_a     7.45255
_cell_length_b     8.80516
_cell_length_c     15.89428
_cell_angle_alpha  101.55316
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1021.86473
_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
  Co1 Co 0.97591 0.29063 0.60631 1.00000
  Co2 Co 0.52409 0.79063 0.10631 1.00000
  Co3 Co 0.02409 0.70937 0.39369 1.00000
  Co4 Co 0.47591 0.20937 0.89369 1.00000
  P1 P 0.62310 0.36824 0.73453 1.00000
  P2 P 0.87690 0.86824 0.23453 1.00000
  P3 P 0.37690 0.63176 0.26547 1.00000
  P4 P 0.12310 0.13176 0.76547 1.00000
  H1 H 0.54818 0.50586 0.78233 1.00000
  H2 H 0.95182 0.00586 0.28233 1.00000
  H3 H 0.45182 0.49414 0.21767 1.00000
  H4 H 0.04818 0.99414 0.71767 1.00000
  H5 H 0.35770 0.27949 0.68021 1.00000
  H6 H 0.14230 0.77949 0.18021 1.00000
  H7 H 0.64230 0.72051 0.31979 1.00000
  H8 H 0.85770 0.22051 0.81979 1.00000
  H9 H 0.62566 0.77237 0.52758 1.00000
  H10 H 0.87434 0.27237 0.02758 1.00000
  H11 H 0.37434 0.22763 0.47242 1.00000
  H12 H 0.12566 0.72763 0.97242 1.00000
  H13 H 0.41311 0.68270 0.52600 1.00000
  H14 H 0.08689 0.18270 0.02600 1.00000
  H15 H 0.58689 0.31730 0.47400 1.00000
  H16 H 0.91311 0.81730 0.97400 1.00000
  H17 H 0.68408 0.97421 0.64437 1.00000
  H18 H 0.81592 0.47421 0.14437 1.00000
  H19 H 0.31592 0.02579 0.35563 1.00000
  H20 H 0.18408 0.52579 0.85563 1.00000
  H21 H 0.56480 0.98276 0.73876 1.00000
  H22 H 0.93520 0.48276 0.23876 1.00000
  H23 H 0.43520 0.01724 0.26124 1.00000
  H24 H 0.06480 0.51724 0.76124 1.00000
  H25 H 0.31971 0.82973 0.74315 1.00000
  H26 H 0.18029 0.32973 0.24315 1.00000
  H27 H 0.68029 0.17027 0.25685 1.00000
  H28 H 0.81971 0.67027 0.75685 1.00000
  H29 H 0.27384 0.67130 0.65853 1.00000
  H30 H 0.22616 0.17130 0.15853 1.00000
  H31 H 0.72616 0.32870 0.34147 1.00000
  H32 H 0.77384 0.82870 0.84147 1.00000
  C1 C 0.08489 0.02583 0.47870 1.00000
  C2 C 0.41511 0.52583 0.97870 1.00000
  C3 C 0.91511 0.97417 0.52130 1.00000
  C4 C 0.58489 0.47417 0.02130 1.00000
  C5 C 0.07781 0.54191 0.52757 1.00000
  C6 C 0.42219 0.04191 0.02757 1.00000
  C7 C 0.92219 0.45809 0.47243 1.00000
  C8 C 0.57781 0.95809 0.97243 1.00000
  C9 C 0.49021 0.80793 0.64142 1.00000
  C10 C 0.00979 0.30793 0.14142 1.00000
  C11 C 0.50979 0.19207 0.35858 1.00000
  C12 C 0.99021 0.69207 0.85858 1.00000
  N1 N 0.51926 0.73756 0.55991 1.00000
  N2 N 0.98074 0.23756 0.05991 1.00000
  N3 N 0.48074 0.26244 0.44009 1.00000
  N4 N 0.01926 0.76244 0.94009 1.00000
  N5 N 0.60265 0.91870 0.68098 1.00000
  N6 N 0.89735 0.41870 0.18098 1.00000
  N7 N 0.39735 0.08130 0.31902 1.00000
  N8 N 0.10265 0.58130 0.81902 1.00000
  N9 N 0.35344 0.76291 0.68555 1.00000
  N10 N 0.14656 0.26291 0.18555 1.00000
  N11 N 0.64656 0.23709 0.31445 1.00000
  N12 N 0.85344 0.73709 0.81445 1.00000
  O1 O 0.48228 0.30549 0.66152 1.00000
  O2 O 0.01772 0.80549 0.16152 1.00000
  O3 O 0.51772 0.69451 0.33848 1.00000
  O4 O 0.98228 0.19451 0.83848 1.00000
  O5 O 0.64942 0.25499 0.79582 1.00000
  O6 O 0.85058 0.75499 0.29582 1.00000
  O7 O 0.35058 0.74501 0.20418 1.00000
  O8 O 0.14942 0.24501 0.70418 1.00000
  O9 O 0.79413 0.41173 0.69303 1.00000
  O10 O 0.70587 0.91173 0.19303 1.00000
  O11 O 0.20587 0.58827 0.30697 1.00000
  O12 O 0.29413 0.08827 0.80697 1.00000
  O13 O 0.14644 0.15923 0.51007 1.00000
  O14 O 0.35356 0.65923 0.01007 1.00000
  O15 O 0.85356 0.84077 0.48993 1.00000
  O16 O 0.64644 0.34077 0.98993 1.00000
  O17 O 0.14934 0.93116 0.41495 1.00000
  O18 O 0.35066 0.43116 0.91495 1.00000
  O19 O 0.85066 0.06884 0.58505 1.00000
  O20 O 0.64934 0.56884 0.08505 1.00000
  O21 O 0.11421 0.49964 0.59757 1.00000
  O22 O 0.38579 0.99964 0.09757 1.00000
  O23 O 0.88579 0.50036 0.40243 1.00000
  O24 O 0.61421 0.00036 0.90243 1.00000
  O25 O 0.15790 0.64794 0.49900 1.00000
  O26 O 0.34210 0.14794 0.99900 1.00000
  O27 O 0.84210 0.35206 0.50100 1.00000
  O28 O 0.65790 0.85206 0.00100 1.00000
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