K3H5(CO4)2

Alexandria ALEX

Alex-ID: agm006378372 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K3H5(CO4)2

Alex-ID

agm006378372

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

462.47

Å³

晶胞参数 a

10.7028

晶胞参数 b

10.7028

晶胞参数 c

11.3322

α 角

69.59

β 角

110.41

γ 角

157.59

组成

元素组成（原子分数）

组成信息

化学式

K3H5(CO4)2

6.00 · 16.7%

10.00 · 27.8%

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0071

eV/atom

形成能

-1.8025

eV/atom

校正后总能量

-220.1262

原始总能量

-208.8895

电子结构

间接带隙

4.3529

直接带隙

4.3904

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5D8_2_spg15

分解产物

K2H2CO4 KHCO3 H2O

计算时间

2025-03-11 08:23:28

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: agm006378372).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006378372
data_agm006378372
_cell_length_a     10.70282
_cell_length_b     10.70282
_cell_length_c     11.33223
_cell_angle_alpha  69.59376
_cell_angle_beta   110.40624
_cell_angle_gamma  157.59495
_cell_volume       462.46710
_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 0.69043 0.01174 0.05140 1.00000
  K2 K 0.01174 0.69043 0.44860 1.00000
  K3 K 0.30957 0.98826 0.94860 1.00000
  K4 K 0.98826 0.30957 0.55140 1.00000
  K5 K 0.27899 0.27899 0.25000 1.00000
  K6 K 0.72101 0.72101 0.75000 1.00000
  H1 H 0.55194 0.02616 0.34566 1.00000
  H2 H 0.02616 0.55194 0.15434 1.00000
  H3 H 0.44806 0.97384 0.65434 1.00000
  H4 H 0.97384 0.44806 0.84566 1.00000
  H5 H 0.26173 0.64761 0.23854 1.00000
  H6 H 0.64761 0.26173 0.26146 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.35239 0.73827 0.73854 1.00000
  H9 H 0.73827 0.35239 0.76146 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.66382 0.85031 0.38696 1.00000
  C2 C 0.14969 0.33618 0.88696 1.00000
  C3 C 0.33618 0.14969 0.61304 1.00000
  C4 C 0.85031 0.66382 0.11304 1.00000
  O1 O 0.30697 0.15787 0.70841 1.00000
  O2 O 0.17265 0.06485 0.50261 1.00000
  O3 O 0.93515 0.82735 0.00261 1.00000
  O4 O 0.82735 0.93515 0.49739 1.00000
  O5 O 0.15787 0.30697 0.79159 1.00000
  O6 O 0.21954 0.52061 0.88354 1.00000
  O7 O 0.84213 0.69303 0.20841 1.00000
  O8 O 0.69303 0.84213 0.29159 1.00000
  O9 O 0.40716 0.84619 0.65125 1.00000
  O10 O 0.84619 0.40716 0.84875 1.00000
  O11 O 0.59284 0.15381 0.34875 1.00000
  O12 O 0.15381 0.59284 0.15125 1.00000
  O13 O 0.78046 0.47939 0.11646 1.00000
  O14 O 0.52061 0.21954 0.61646 1.00000
  O15 O 0.06485 0.17265 0.99739 1.00000
  O16 O 0.47939 0.78046 0.38354 1.00000

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