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K2LaH8N5O19

Alexandria ALEX

Alex-ID: agm006304533 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K2LaH8N5O19
Alex-ID
agm006304533
元素数
5
位点数
70
空间群
Cc (#9)
晶系
monoclinic
体积
875.39
ų
晶胞参数 a
7.0980
Å
晶胞参数 b
7.0980
Å
晶胞参数 c
18.1242
Å
α 角
81.11
°
β 角
81.11
°
γ 角
78.03
°

组成

元素组成（原子分数）
组成信息
化学式
K2LaH8N5O19
K
4.00 · 5.7%
La
2.00 · 2.9%
H
16.00 · 22.9%
N
10.00 · 14.3%
O
38.00 · 54.3%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-1.4868
eV/atom
校正后总能量
-438.1088
eV
原始总能量
-411.4218
eV

电子结构

间接带隙
3.4966
eV
直接带隙
3.5065
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5D8E19_0_spg9

分解产物

K2LaH4N5O17 H2O

计算时间

2024-06-24 12:04:17.894159

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: agm006304533).

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 agm006304533
data_agm006304533
_cell_length_a     7.09801
_cell_length_b     7.09801
_cell_length_c     18.12417
_cell_angle_alpha  81.10544
_cell_angle_beta   81.10544
_cell_angle_gamma  78.02543
_cell_volume       875.39272
_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 0.13674 0.92376 0.36937 1.00000
  K2 K 0.92376 0.13674 0.86937 1.00000
  K3 K 0.55794 0.33243 0.41727 1.00000
  K4 K 0.33243 0.55794 0.91727 1.00000
  La1 La 0.81100 0.69094 0.60133 1.00000
  La2 La 0.69094 0.81100 0.10133 1.00000
  H1 H 0.18116 0.90538 0.57220 1.00000
  H2 H 0.90538 0.18116 0.07220 1.00000
  H3 H 0.00302 0.06902 0.55240 1.00000
  H4 H 0.06902 0.00302 0.05240 1.00000
  H5 H 0.60766 0.32205 0.63179 1.00000
  H6 H 0.32205 0.60766 0.13179 1.00000
  H7 H 0.42998 0.49239 0.64485 1.00000
  H8 H 0.49239 0.42998 0.14485 1.00000
  H9 H 0.49338 0.23220 0.82520 1.00000
  H10 H 0.23220 0.49338 0.32520 1.00000
  H11 H 0.57200 0.38143 0.76188 1.00000
  H12 H 0.38143 0.57200 0.26188 1.00000
  H13 H 0.10678 0.82121 0.77146 1.00000
  H14 H 0.82121 0.10678 0.27146 1.00000
  H15 H 0.32475 0.83396 0.77353 1.00000
  H16 H 0.83396 0.32475 0.27353 1.00000
  N1 N 0.47211 0.05321 0.59417 1.00000
  N2 N 0.05321 0.47211 0.09417 1.00000
  N3 N 0.41443 0.10172 0.20073 1.00000
  N4 N 0.10172 0.41443 0.70073 1.00000
  N5 N 0.82597 0.62264 0.94979 1.00000
  N6 N 0.62264 0.82597 0.44979 1.00000
  N7 N 0.82722 0.72276 0.26182 1.00000
  N8 N 0.72276 0.82722 0.76182 1.00000
  N9 N 0.40854 0.04548 0.98480 1.00000
  N10 N 0.04548 0.40854 0.48480 1.00000
  O1 O 0.35690 0.20086 0.57259 1.00000
  O2 O 0.20086 0.35690 0.07259 1.00000
  O3 O 0.88240 0.43596 0.09647 1.00000
  O4 O 0.43596 0.88240 0.59647 1.00000
  O5 O 0.06423 0.63576 0.11358 1.00000
  O6 O 0.63576 0.06423 0.61358 1.00000
  O7 O 0.30986 0.20662 0.24557 1.00000
  O8 O 0.20662 0.30986 0.74557 1.00000
  O9 O 0.40551 0.92250 0.20466 1.00000
  O10 O 0.92250 0.40551 0.70466 1.00000
  O11 O 0.53755 0.16704 0.14830 1.00000
  O12 O 0.16704 0.53755 0.64830 1.00000
  O13 O 0.90267 0.51359 0.90156 1.00000
  O14 O 0.51359 0.90267 0.40156 1.00000
  O15 O 0.92395 0.73187 0.97203 1.00000
  O16 O 0.73187 0.92395 0.47203 1.00000
  O17 O 0.65103 0.62944 0.98037 1.00000
  O18 O 0.62944 0.65103 0.48037 1.00000
  O19 O 0.89513 0.68546 0.32266 1.00000
  O20 O 0.68546 0.89513 0.82266 1.00000
  O21 O 0.82044 0.88990 0.22202 1.00000
  O22 O 0.88990 0.82044 0.72202 1.00000
  O23 O 0.76154 0.59658 0.23487 1.00000
  O24 O 0.59658 0.76154 0.73487 1.00000
  O25 O 0.30845 0.13111 0.93445 1.00000
  O26 O 0.13111 0.30845 0.43445 1.00000
  O27 O 0.58200 0.06904 0.98456 1.00000
  O28 O 0.06904 0.58200 0.48456 1.00000
  O29 O 0.34082 0.92979 0.03930 1.00000
  O30 O 0.92979 0.34082 0.53930 1.00000
  O31 O 0.05053 0.92712 0.55637 1.00000
  O32 O 0.92712 0.05053 0.05637 1.00000
  O33 O 0.57178 0.45382 0.64725 1.00000
  O34 O 0.45382 0.57178 0.14725 1.00000
  O35 O 0.56717 0.33701 0.81613 1.00000
  O36 O 0.33701 0.56717 0.31613 1.00000
  O37 O 0.19853 0.83550 0.80480 1.00000
  O38 O 0.83550 0.19853 0.30480 1.00000
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