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K2ErHC2O7

Alexandria ALEX

Alex-ID: agm006316082 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
K2ErHC2O7
Alex-ID
agm006316082
元素数
5
位点数
52
空间群
C2/c (#15)
晶系
monoclinic
体积
717.94
ų
晶胞参数 a
9.9654
Å
晶胞参数 b
9.9654
Å
晶胞参数 c
11.9203
Å
α 角
85.00
°
β 角
85.00
°
γ 角
37.52
°

组成

元素组成（原子分数）
组成信息
化学式
K2ErHC2O7
K
8.00 · 15.4%
Er
4.00 · 7.7%
H
4.00 · 7.7%
C
8.00 · 15.4%
O
28.00 · 53.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4136
eV/atom
校正后总能量
-378.1449
eV
原始总能量
-358.4808
eV

电子结构

间接带隙
4.7269
eV
直接带隙
4.7269
eV
费米能级态密度
0.0000
总磁矩
-0.0046
μB

其他信息

原型 ID

ABC2D2E7_15_spg15

分解产物

K2ErHC2O7

计算时间

2024-07-21 13:56:39.770676

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: agm006316082).

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 agm006316082
data_agm006316082
_cell_length_a     9.96539
_cell_length_b     9.96539
_cell_length_c     11.92028
_cell_angle_alpha  84.99734
_cell_angle_beta   84.99734
_cell_angle_gamma  37.52185
_cell_volume       717.93992
_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
  K1 K 0.67078 0.54044 0.62268 1.00000
  K2 K 0.45956 0.32922 0.87732 1.00000
  K3 K 0.32922 0.45956 0.37732 1.00000
  K4 K 0.54044 0.67078 0.12268 1.00000
  K5 K 0.64709 0.83033 0.35278 1.00000
  K6 K 0.16967 0.35291 0.14722 1.00000
  K7 K 0.35291 0.16967 0.64722 1.00000
  K8 K 0.83033 0.64709 0.85278 1.00000
  Er1 Er 0.91414 0.19610 0.36998 1.00000
  Er2 Er 0.80390 0.08586 0.13002 1.00000
  Er3 Er 0.08586 0.80390 0.63002 1.00000
  Er4 Er 0.19610 0.91414 0.86998 1.00000
  H1 H 0.81305 0.00201 0.37097 1.00000
  H2 H 0.99799 0.18695 0.12903 1.00000
  H3 H 0.18695 0.99799 0.62903 1.00000
  H4 H 0.00201 0.81305 0.87097 1.00000
  C1 C 0.35771 0.75477 0.38317 1.00000
  C2 C 0.24523 0.64229 0.11683 1.00000
  C3 C 0.64229 0.24523 0.61683 1.00000
  C4 C 0.75477 0.35771 0.88317 1.00000
  C5 C 0.89537 0.71613 0.57920 1.00000
  C6 C 0.28387 0.10463 0.92080 1.00000
  C7 C 0.10463 0.28387 0.42080 1.00000
  C8 C 0.71613 0.89537 0.07920 1.00000
  O1 O 0.19660 0.82213 0.44413 1.00000
  O2 O 0.17787 0.80340 0.05587 1.00000
  O3 O 0.80340 0.17787 0.55587 1.00000
  O4 O 0.82213 0.19660 0.94413 1.00000
  O5 O 0.90035 0.30288 0.81495 1.00000
  O6 O 0.69712 0.09965 0.68505 1.00000
  O7 O 0.09965 0.69712 0.18505 1.00000
  O8 O 0.30288 0.90035 0.31495 1.00000
  O9 O 0.62020 0.02164 0.16664 1.00000
  O10 O 0.97836 0.37980 0.33336 1.00000
  O11 O 0.37980 0.97836 0.83336 1.00000
  O12 O 0.02164 0.62020 0.66664 1.00000
  O13 O 0.55756 0.55400 0.38921 1.00000
  O14 O 0.44600 0.44244 0.11079 1.00000
  O15 O 0.44244 0.44600 0.61079 1.00000
  O16 O 0.55400 0.55756 0.88921 1.00000
  O17 O 0.74766 0.74267 0.57505 1.00000
  O18 O 0.25733 0.25234 0.92495 1.00000
  O19 O 0.25234 0.25733 0.42495 1.00000
  O20 O 0.74267 0.74766 0.07505 1.00000
  O21 O 0.07219 0.21201 0.50148 1.00000
  O22 O 0.78799 0.92781 0.99852 1.00000
  O23 O 0.92781 0.78799 0.49852 1.00000
  O24 O 0.21201 0.07219 0.00148 1.00000
  O25 O 0.77092 0.11256 0.31940 1.00000
  O26 O 0.88744 0.22908 0.18060 1.00000
  O27 O 0.22908 0.88744 0.68060 1.00000
  O28 O 0.11256 0.77092 0.81940 1.00000
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