K2PrH8N5O19
Alexandria ALEXAlex-ID: agm006304563 · 空间群: Cc (#9)
基础信息
化学式
K2PrH8N5O19
Alex-ID
agm006304563
元素数
5
位点数
70
空间群
Cc (#9)
晶系
monoclinic
体积
868.36
ų
晶胞参数 a
7.0784
Å
晶胞参数 b
7.0784
Å
晶胞参数 c
18.0737
Å
α 角
81.15
°
β 角
98.85
°
γ 角
101.96
°
组成
元素组成（原子分数）
组成信息
化学式
K2PrH8N5O19
K
4.00 · 5.7%
Pr
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
-1.4754
eV/atom
校正后总能量
-437.0293
eV
原始总能量
-410.3423
eV
电子结构
间接带隙
3.4969
eV
直接带隙
3.5084
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
K2PrH4N5O17 H2O
计算时间
2025-01-21 00:33:34
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: agm006304563).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006304563
data_agm006304563
_cell_length_a 7.07841
_cell_length_b 7.07841
_cell_length_c 18.07373
_cell_angle_alpha 81.14676
_cell_angle_beta 98.85324
_cell_angle_gamma 101.95695
_cell_volume 868.35969
_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 0.86228 0.92378 0.36932 1.00000
K2 K 0.07622 0.13772 0.86932 1.00000
K3 K 0.44169 0.33111 0.41748 1.00000
K4 K 0.66889 0.55831 0.91748 1.00000
Pr1 Pr 0.18919 0.69216 0.60154 1.00000
Pr2 Pr 0.30784 0.81081 0.10154 1.00000
H1 H 0.82043 0.90354 0.57302 1.00000
H2 H 0.09646 0.17957 0.07302 1.00000
H3 H 0.99840 0.06879 0.55383 1.00000
H4 H 0.93121 0.00160 0.05383 1.00000
H5 H 0.39139 0.32516 0.63115 1.00000
H6 H 0.67484 0.60861 0.13115 1.00000
H7 H 0.56994 0.49573 0.64332 1.00000
H8 H 0.50427 0.43006 0.14332 1.00000
H9 H 0.50682 0.23170 0.82435 1.00000
H10 H 0.76830 0.49318 0.32435 1.00000
H11 H 0.42908 0.38369 0.76172 1.00000
H12 H 0.61631 0.57092 0.26172 1.00000
H13 H 0.89297 0.82241 0.77096 1.00000
H14 H 0.17759 0.10703 0.27096 1.00000
H15 H 0.67418 0.83377 0.77337 1.00000
H16 H 0.16623 0.32582 0.27337 1.00000
N1 N 0.52692 0.05182 0.59461 1.00000
N2 N 0.94818 0.47308 0.09461 1.00000
N3 N 0.58302 0.09996 0.19971 1.00000
N4 N 0.90004 0.41698 0.69971 1.00000
N5 N 0.17562 0.62403 0.95038 1.00000
N6 N 0.37597 0.82438 0.45038 1.00000
N7 N 0.17231 0.72333 0.26112 1.00000
N8 N 0.27667 0.82769 0.76112 1.00000
N9 N 0.58931 0.04430 0.98612 1.00000
N10 N 0.95570 0.41069 0.48612 1.00000
O1 O 0.64356 0.19983 0.57382 1.00000
O2 O 0.80017 0.35644 0.07382 1.00000
O3 O 0.11953 0.43765 0.09648 1.00000
O4 O 0.56235 0.88047 0.59648 1.00000
O5 O 0.93701 0.63769 0.11356 1.00000
O6 O 0.36231 0.06299 0.61356 1.00000
O7 O 0.68812 0.20581 0.24434 1.00000
O8 O 0.79419 0.31188 0.74434 1.00000
O9 O 0.59063 0.91976 0.20425 1.00000
O10 O 0.08024 0.40937 0.70425 1.00000
O11 O 0.46016 0.16486 0.14673 1.00000
O12 O 0.83514 0.53984 0.64673 1.00000
O13 O 0.09942 0.51573 0.90158 1.00000
O14 O 0.48427 0.90058 0.40158 1.00000
O15 O 0.07696 0.73277 0.97301 1.00000
O16 O 0.26723 0.92304 0.47301 1.00000
O17 O 0.35069 0.63061 0.98133 1.00000
O18 O 0.36939 0.64931 0.48133 1.00000
O19 O 0.10404 0.68623 0.32209 1.00000
O20 O 0.31377 0.89596 0.82209 1.00000
O21 O 0.17868 0.89051 0.22093 1.00000
O22 O 0.10949 0.82132 0.72093 1.00000
O23 O 0.23877 0.59697 0.23419 1.00000
O24 O 0.40303 0.76123 0.73419 1.00000
O25 O 0.69023 0.13006 0.93581 1.00000
O26 O 0.86994 0.30977 0.43581 1.00000
O27 O 0.41470 0.06650 0.98537 1.00000
O28 O 0.93350 0.58530 0.48537 1.00000
O29 O 0.65696 0.92950 0.04121 1.00000
O30 O 0.07050 0.34304 0.54121 1.00000
O31 O 0.95140 0.92659 0.55714 1.00000
O32 O 0.07341 0.04860 0.05714 1.00000
O33 O 0.42807 0.45750 0.64628 1.00000
O34 O 0.54250 0.57193 0.14628 1.00000
O35 O 0.43434 0.33786 0.81600 1.00000
O36 O 0.66214 0.56566 0.31600 1.00000
O37 O 0.80111 0.83649 0.80452 1.00000
O38 O 0.16351 0.19889 0.30452 1.00000
