ReH12C4NO4
Alexandria ALEXAlex-ID: agm005285748 · 空间群: Pbcm (#57)
基础信息
化学式
ReH12C4NO4
Alex-ID
agm005285748
元素数
5
位点数
88
空间群
Pbcm (#57)
晶系
orthorhombic
体积
958.23
ų
晶胞参数 a
6.2189
Å
晶胞参数 b
12.2835
Å
晶胞参数 c
12.5439
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
ReH12C4NO4
Re
4.00 · 4.5%
H
48.00 · 54.5%
C
16.00 · 18.2%
N
4.00 · 4.5%
O
16.00 · 18.2%
能量与稳定性
凸包上方能量
0.1264
eV/atom
形成能
-0.7521
eV/atom
校正后总能量
-530.2110
eV
原始总能量
-518.9743
eV
电子结构
间接带隙
4.4328
eV
直接带隙
4.4480
eV
费米能级态密度
0.0000
总磁矩
0.8206
μB
其他信息
原型 ID
ABC4D4E12_9_spg18
分解产物
H5NO Re2C H4C H2O C
计算时间
2023-05-30 16:53:41.703346
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: agm005285748).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005285748
data_agm005285748
_cell_length_a 6.21893
_cell_length_b 12.28352
_cell_length_c 12.54392
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 958.23449
_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
Re1 Re 0.92244 0.98916 0.75000 1.00000
Re2 Re 0.07756 0.01084 0.25000 1.00000
Re3 Re 0.92244 0.51084 0.25000 1.00000
Re4 Re 0.07756 0.48916 0.75000 1.00000
H1 H 0.28425 0.63143 0.03364 1.00000
H2 H 0.71575 0.36857 0.53364 1.00000
H3 H 0.71575 0.36857 0.96636 1.00000
H4 H 0.28425 0.63143 0.46636 1.00000
H5 H 0.48518 0.64847 0.13572 1.00000
H6 H 0.51482 0.35153 0.63572 1.00000
H7 H 0.51482 0.35153 0.86428 1.00000
H8 H 0.48518 0.64847 0.36428 1.00000
H9 H 0.27936 0.74997 0.11863 1.00000
H10 H 0.72064 0.25003 0.61863 1.00000
H11 H 0.72064 0.25003 0.88137 1.00000
H12 H 0.27936 0.74997 0.38137 1.00000
H13 H 0.27936 0.75003 0.88137 1.00000
H14 H 0.72064 0.24997 0.38137 1.00000
H15 H 0.72064 0.24997 0.11863 1.00000
H16 H 0.27936 0.75003 0.61863 1.00000
H17 H 0.28425 0.86857 0.96636 1.00000
H18 H 0.71575 0.13143 0.46636 1.00000
H19 H 0.71575 0.13143 0.03364 1.00000
H20 H 0.28425 0.86857 0.53364 1.00000
H21 H 0.48518 0.85153 0.86428 1.00000
H22 H 0.51482 0.14847 0.36428 1.00000
H23 H 0.51482 0.14847 0.13572 1.00000
H24 H 0.48518 0.85153 0.63572 1.00000
H25 H 0.76084 0.78495 0.11540 1.00000
H26 H 0.23916 0.21505 0.61540 1.00000
H27 H 0.23916 0.21505 0.88460 1.00000
H28 H 0.76084 0.78495 0.38460 1.00000
H29 H 0.75953 0.87393 0.00087 1.00000
H30 H 0.24047 0.12607 0.50087 1.00000
H31 H 0.24047 0.12607 0.99913 1.00000
H32 H 0.75953 0.87393 0.49913 1.00000
H33 H 0.55557 0.88683 0.10157 1.00000
H34 H 0.44443 0.11317 0.60157 1.00000
H35 H 0.44443 0.11317 0.89843 1.00000
H36 H 0.55557 0.88683 0.39843 1.00000
H37 H 0.55557 0.61317 0.89843 1.00000
H38 H 0.44443 0.38683 0.39843 1.00000
H39 H 0.44443 0.38683 0.10157 1.00000
H40 H 0.55557 0.61317 0.60157 1.00000
H41 H 0.76084 0.71505 0.88460 1.00000
H42 H 0.23916 0.28495 0.38460 1.00000
H43 H 0.23916 0.28495 0.11540 1.00000
H44 H 0.76084 0.71505 0.61540 1.00000
H45 H 0.75953 0.62607 0.99913 1.00000
H46 H 0.24047 0.37393 0.49913 1.00000
H47 H 0.24047 0.37393 0.00087 1.00000
H48 H 0.75953 0.62607 0.50087 1.00000
C1 C 0.38160 0.69018 0.07819 1.00000
C2 C 0.61840 0.30982 0.57819 1.00000
C3 C 0.61840 0.30982 0.92181 1.00000
C4 C 0.38160 0.69018 0.42181 1.00000
C5 C 0.38160 0.80982 0.92181 1.00000
C6 C 0.61840 0.19018 0.42181 1.00000
C7 C 0.61840 0.19018 0.07819 1.00000
C8 C 0.38160 0.80982 0.57819 1.00000
C9 C 0.66033 0.83000 0.05883 1.00000
C10 C 0.33967 0.17000 0.55883 1.00000
C11 C 0.33967 0.17000 0.94117 1.00000
C12 C 0.66033 0.83000 0.44117 1.00000
C13 C 0.66033 0.67000 0.94117 1.00000
C14 C 0.33967 0.33000 0.44117 1.00000
C15 C 0.33967 0.33000 0.05883 1.00000
C16 C 0.66033 0.67000 0.55883 1.00000
N1 N 0.52145 0.75000 0.00000 1.00000
N2 N 0.47855 0.25000 0.50000 1.00000
N3 N 0.47855 0.25000 0.00000 1.00000
N4 N 0.52145 0.75000 0.50000 1.00000
O1 O 0.20442 0.99119 0.75000 1.00000
O2 O 0.79558 0.00881 0.25000 1.00000
O3 O 0.20442 0.50881 0.25000 1.00000
O4 O 0.79558 0.49119 0.75000 1.00000
O5 O 0.83262 0.64661 0.25000 1.00000
O6 O 0.16738 0.35339 0.75000 1.00000
O7 O 0.82668 0.44462 0.13526 1.00000
O8 O 0.17332 0.55538 0.63526 1.00000
O9 O 0.17332 0.55538 0.86474 1.00000
O10 O 0.82668 0.44462 0.36474 1.00000
O11 O 0.82668 0.05538 0.86474 1.00000
O12 O 0.17332 0.94462 0.36474 1.00000
O13 O 0.17332 0.94462 0.13526 1.00000
O14 O 0.82668 0.05538 0.63526 1.00000
O15 O 0.83262 0.85339 0.75000 1.00000
O16 O 0.16738 0.14661 0.25000 1.00000
