Na5CrHO4
Alexandria ALEXAlex-ID: agm006233458 · 空间群: Pnma (#62)
基础信息
化学式
Na5CrHO4
Alex-ID
agm006233458
元素数
4
位点数
88
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,247.77
ų
晶胞参数 a
10.1228
Å
晶胞参数 b
10.0874
Å
晶胞参数 c
12.2196
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Na5CrHO4
Na
40.00 · 45.5%
Cr
8.00 · 9.1%
H
8.00 · 9.1%
O
32.00 · 36.4%
能量与稳定性
凸包上方能量
0.0809
eV/atom
形成能
-1.5696
eV/atom
校正后总能量
-452.4498
eV
原始总能量
-413.8725
eV
电子结构
间接带隙
0.1796
eV
直接带隙
0.1796
eV
费米能级态密度
0.8110
总磁矩
24.0265
μB
其他信息
原型 ID
ABC4D5_3_spg62
分解产物
NaHO NaCrO2 Na2O NaH
计算时间
2024-11-05 10:36:00
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: agm006233458).
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 agm006233458
data_agm006233458
_cell_length_a 10.12275
_cell_length_b 10.08737
_cell_length_c 12.21963
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1247.77084
_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
Na1 Na 0.00616 0.58805 0.21375 1.00000
Na2 Na 0.00616 0.91195 0.21375 1.00000
Na3 Na 0.07861 0.07204 0.41372 1.00000
Na4 Na 0.07861 0.42796 0.41372 1.00000
Na5 Na 0.09670 0.75000 0.44791 1.00000
Na6 Na 0.11499 0.25000 0.98148 1.00000
Na7 Na 0.12871 0.56382 0.98102 1.00000
Na8 Na 0.12871 0.93618 0.98102 1.00000
Na9 Na 0.22034 0.58165 0.67867 1.00000
Na10 Na 0.22034 0.91835 0.67867 1.00000
Na11 Na 0.27966 0.08165 0.17867 1.00000
Na12 Na 0.27966 0.41835 0.17867 1.00000
Na13 Na 0.37129 0.06382 0.48102 1.00000
Na14 Na 0.37129 0.43618 0.48102 1.00000
Na15 Na 0.38501 0.75000 0.48148 1.00000
Na16 Na 0.40330 0.25000 0.94791 1.00000
Na17 Na 0.42139 0.57204 0.91372 1.00000
Na18 Na 0.42139 0.92796 0.91372 1.00000
Na19 Na 0.49384 0.08805 0.71375 1.00000
Na20 Na 0.49384 0.41195 0.71375 1.00000
Na21 Na 0.50616 0.58805 0.28625 1.00000
Na22 Na 0.50616 0.91195 0.28625 1.00000
Na23 Na 0.57861 0.07204 0.08628 1.00000
Na24 Na 0.57861 0.42796 0.08628 1.00000
Na25 Na 0.59670 0.75000 0.05209 1.00000
Na26 Na 0.61499 0.25000 0.51852 1.00000
Na27 Na 0.62871 0.56382 0.51898 1.00000
Na28 Na 0.62871 0.93618 0.51898 1.00000
Na29 Na 0.72034 0.58165 0.82133 1.00000
Na30 Na 0.72034 0.91835 0.82133 1.00000
Na31 Na 0.77966 0.08165 0.32133 1.00000
Na32 Na 0.77966 0.41835 0.32133 1.00000
Na33 Na 0.87129 0.06382 0.01898 1.00000
Na34 Na 0.87129 0.43618 0.01898 1.00000
Na35 Na 0.88501 0.75000 0.01852 1.00000
Na36 Na 0.90330 0.25000 0.55209 1.00000
Na37 Na 0.92139 0.92796 0.58628 1.00000
Na38 Na 0.92139 0.57204 0.58628 1.00000
Na39 Na 0.99384 0.08805 0.78625 1.00000
Na40 Na 0.99384 0.41195 0.78625 1.00000
Cr1 Cr 0.00972 0.25000 0.21039 1.00000
Cr2 Cr 0.19386 0.25000 0.61321 1.00000
Cr3 Cr 0.30614 0.75000 0.11321 1.00000
Cr4 Cr 0.49028 0.75000 0.71039 1.00000
Cr5 Cr 0.50972 0.25000 0.28961 1.00000
Cr6 Cr 0.69386 0.25000 0.88679 1.00000
Cr7 Cr 0.80614 0.75000 0.38679 1.00000
Cr8 Cr 0.99028 0.75000 0.78961 1.00000
H1 H 0.25204 0.63625 0.30411 1.00000
H2 H 0.25204 0.86375 0.30411 1.00000
H3 H 0.24796 0.13625 0.80411 1.00000
H4 H 0.24796 0.36375 0.80411 1.00000
H5 H 0.75204 0.63625 0.19589 1.00000
H6 H 0.75204 0.86375 0.19589 1.00000
H7 H 0.74796 0.13625 0.69589 1.00000
H8 H 0.74796 0.36375 0.69589 1.00000
O1 O 0.06525 0.75000 0.64343 1.00000
O2 O 0.06543 0.40166 0.11828 1.00000
O3 O 0.06543 0.09834 0.11828 1.00000
O4 O 0.09489 0.40149 0.60827 1.00000
O5 O 0.09489 0.09851 0.60827 1.00000
O6 O 0.12506 0.75000 0.11849 1.00000
O7 O 0.24937 0.08341 0.87165 1.00000
O8 O 0.24937 0.41659 0.87165 1.00000
O9 O 0.25063 0.58341 0.37165 1.00000
O10 O 0.25063 0.91659 0.37165 1.00000
O11 O 0.37494 0.25000 0.61849 1.00000
O12 O 0.40511 0.59851 0.10827 1.00000
O13 O 0.40511 0.90149 0.10827 1.00000
O14 O 0.43457 0.59834 0.61828 1.00000
O15 O 0.43457 0.90166 0.61828 1.00000
O16 O 0.43475 0.25000 0.14343 1.00000
O17 O 0.56525 0.75000 0.85657 1.00000
O18 O 0.56543 0.09834 0.38172 1.00000
O19 O 0.56543 0.40166 0.38172 1.00000
O20 O 0.59489 0.09851 0.89173 1.00000
O21 O 0.59489 0.40149 0.89173 1.00000
O22 O 0.62506 0.75000 0.38151 1.00000
O23 O 0.74937 0.08341 0.62835 1.00000
O24 O 0.74937 0.41659 0.62835 1.00000
O25 O 0.75063 0.58341 0.12835 1.00000
O26 O 0.75063 0.91659 0.12835 1.00000
O27 O 0.87494 0.25000 0.88151 1.00000
O28 O 0.90511 0.90149 0.39173 1.00000
O29 O 0.90511 0.59851 0.39173 1.00000
O30 O 0.93457 0.90166 0.88172 1.00000
O31 O 0.93457 0.59834 0.88172 1.00000
O32 O 0.93475 0.25000 0.35657 1.00000
