Na24FeRh11O36
Alexandria ALEXAlex-ID: agm019427331 · 空间群: C2 (#5)
基础信息
化学式
Na24FeRh11O36
Alex-ID
agm019427331
元素数
4
位点数
72
空间群
C2 (#5)
晶系
monoclinic
体积
835.25
ų
晶胞参数 a
9.4765
Å
晶胞参数 b
9.4765
Å
晶胞参数 c
10.8817
Å
α 角
82.07
°
β 角
82.07
°
γ 角
59.97
°
组成
元素组成（原子分数）
组成信息
化学式
Na24FeRh11O36
Na
24.00 · 33.3%
Fe
1.00 · 1.4%
Rh
11.00 · 15.3%
O
36.00 · 50.0%
能量与稳定性
凸包上方能量
0.0001
eV/atom
形成能
-1.5837
eV/atom
校正后总能量
-413.5053
eV
原始总能量
-385.4898
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
32.6907
总磁矩
17.1930
μB
其他信息
原型 ID
AB11C24D36_0_spg5
分解产物
Na3RhO4 Na2RhO3 NaFeO2
计算时间
2024-11-13 00:44:25.779169
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: agm019427331).
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 agm019427331
data_agm019427331
_cell_length_a 9.47655
_cell_length_b 9.47655
_cell_length_c 10.88168
_cell_angle_alpha 82.06834
_cell_angle_beta 82.06834
_cell_angle_gamma 59.97033
_cell_volume 835.24603
_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 0.82600 0.00812 0.25104 1.00000
Na2 Na 0.75008 0.24992 0.00000 1.00000
Na3 Na 0.66465 0.16776 0.74827 1.00000
Na4 Na 0.58340 0.08494 0.49994 1.00000
Na5 Na 0.50761 0.32583 0.25146 1.00000
Na6 Na 0.50052 0.99927 0.25067 1.00000
Na7 Na 0.34170 0.16220 0.74791 1.00000
Na8 Na 0.32843 0.50808 0.74804 1.00000
Na9 Na 0.25138 0.74862 0.50000 1.00000
Na10 Na 0.15975 0.34040 0.25064 1.00000
Na11 Na 0.16918 0.66495 0.25168 1.00000
Na12 Na 0.08328 0.58358 0.00021 1.00000
Na13 Na 0.00707 0.82713 0.74922 1.00000
Na14 Na 0.00073 0.49948 0.74933 1.00000
Na15 Na 0.99188 0.17400 0.74896 1.00000
Na16 Na 0.91506 0.41660 0.50006 1.00000
Na17 Na 0.83780 0.65830 0.25209 1.00000
Na18 Na 0.83224 0.33535 0.25173 1.00000
Na19 Na 0.67417 0.49239 0.74854 1.00000
Na20 Na 0.65960 0.84025 0.74936 1.00000
Na21 Na 0.49192 0.67157 0.25196 1.00000
Na22 Na 0.41642 0.91672 0.99979 1.00000
Na23 Na 0.33505 0.83082 0.74832 1.00000
Na24 Na 0.17287 0.99293 0.25078 1.00000
Fe1 Fe 0.58268 0.41732 0.50000 1.00000
Rh1 Rh 0.91550 0.08450 0.50000 1.00000
Rh2 Rh 0.41707 0.58293 0.00000 1.00000
Rh3 Rh 0.41634 0.25018 0.00006 1.00000
Rh4 Rh 0.25165 0.41634 0.50005 1.00000
Rh5 Rh 0.24968 0.08362 0.50032 1.00000
Rh6 Rh 0.08298 0.91702 0.00000 1.00000
Rh7 Rh 0.08370 0.24965 0.99998 1.00000
Rh8 Rh 0.91638 0.75032 0.49968 1.00000
Rh9 Rh 0.75035 0.91630 0.00002 1.00000
Rh10 Rh 0.74982 0.58366 0.99994 1.00000
Rh11 Rh 0.58366 0.74835 0.49995 1.00000
O1 O 0.88481 0.01307 0.89754 1.00000
O2 O 0.71978 0.21551 0.39406 1.00000
O3 O 0.61555 0.11545 0.10388 1.00000
O4 O 0.55120 0.05063 0.89623 1.00000
O5 O 0.51306 0.38469 0.89780 1.00000
O6 O 0.44640 0.31843 0.60507 1.00000
O7 O 0.32025 0.44820 0.10264 1.00000
O8 O 0.38161 0.51480 0.39514 1.00000
O9 O 0.28197 0.15296 0.10303 1.00000
O10 O 0.34760 0.21739 0.39750 1.00000
O11 O 0.21745 0.71778 0.89628 1.00000
O12 O 0.21789 0.34661 0.89769 1.00000
O13 O 0.17972 0.05156 0.89698 1.00000
O14 O 0.15347 0.28260 0.60181 1.00000
O15 O 0.11606 0.61623 0.60378 1.00000
O16 O 0.98693 0.11519 0.10246 1.00000
O17 O 0.05155 0.55059 0.39678 1.00000
O18 O 0.05100 0.18103 0.39737 1.00000
O19 O 0.94844 0.82028 0.10302 1.00000
O20 O 0.94937 0.44880 0.10377 1.00000
O21 O 0.01299 0.88542 0.39807 1.00000
O22 O 0.88455 0.38445 0.89612 1.00000
O23 O 0.84704 0.71803 0.89697 1.00000
O24 O 0.81897 0.94900 0.60263 1.00000
O25 O 0.78261 0.65240 0.60250 1.00000
O26 O 0.78449 0.28022 0.60594 1.00000
O27 O 0.65339 0.78211 0.10231 1.00000
O28 O 0.71740 0.84653 0.39819 1.00000
O29 O 0.61531 0.48694 0.10220 1.00000
O30 O 0.68157 0.55360 0.39493 1.00000
O31 O 0.55180 0.67975 0.89736 1.00000
O32 O 0.48520 0.61839 0.60486 1.00000
O33 O 0.44941 0.94845 0.60322 1.00000
O34 O 0.38377 0.88394 0.39622 1.00000
O35 O 0.28222 0.78255 0.10372 1.00000
O36 O 0.11458 0.98701 0.60193 1.00000
