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KFeH2CO5

Alexandria ALEX

Alex-ID: agm007377536 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
KFeH2CO5
Alex-ID
agm007377536
元素数
5
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
238.78
ų
晶胞参数 a
6.8846
Å
晶胞参数 b
6.8846
Å
晶胞参数 c
6.0026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.94
°

组成

元素组成（原子分数）
组成信息
化学式
KFeH2CO5
K
2.00 · 10.0%
Fe
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8261
eV/atom
校正后总能量
-136.6408
eV
原始总能量
-124.1519
eV

电子结构

间接带隙
1.9281
eV
直接带隙
1.9281
eV
费米能级态密度
0.0000
总磁矩
9.9985
μB

其他信息

原型 ID

ABCD2E5_16_spg63

分解产物

KFeH2CO5

计算时间

2024-04-22 00:28:34.690397

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: agm007377536).

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 agm007377536
data_agm007377536
_cell_length_a     6.88462
_cell_length_b     6.88462
_cell_length_c     6.00262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.93622
_cell_volume       238.78429
_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 0.84376 0.15624 0.75000 1.00000
  K2 K 0.15624 0.84376 0.25000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.71514 0.87517 0.25000 1.00000
  H2 H 0.28486 0.12483 0.75000 1.00000
  H3 H 0.12483 0.28486 0.25000 1.00000
  H4 H 0.87517 0.71514 0.75000 1.00000
  C1 C 0.72067 0.27933 0.25000 1.00000
  C2 C 0.27933 0.72067 0.75000 1.00000
  O1 O 0.27978 0.30716 0.25000 1.00000
  O2 O 0.72022 0.69284 0.75000 1.00000
  O3 O 0.69284 0.72022 0.25000 1.00000
  O4 O 0.30716 0.27978 0.75000 1.00000
  O5 O 0.66792 0.33208 0.06001 1.00000
  O6 O 0.33208 0.66792 0.56001 1.00000
  O7 O 0.66792 0.33208 0.43999 1.00000
  O8 O 0.33208 0.66792 0.93999 1.00000
  O9 O 0.82703 0.17297 0.25000 1.00000
  O10 O 0.17297 0.82703 0.75000 1.00000
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