Li15Rh2N9
Alexandria ALEXAlex-ID: agm007992602 · 空间群: Pna2_1 (#33)
基础信息
化学式
Li15Rh2N9
Alex-ID
agm007992602
元素数
3
位点数
104
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
1,033.49
ų
晶胞参数 a
9.6277
Å
晶胞参数 b
10.3525
Å
晶胞参数 c
10.3691
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
Li15Rh2N9
Li
60.00 · 57.7%
Rh
8.00 · 7.7%
N
36.00 · 34.6%
能量与稳定性
凸包上方能量
0.0906
eV/atom
形成能
-0.3674
eV/atom
校正后总能量
-498.1446
eV
原始总能量
-498.1446
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
50.3608
总磁矩
4.8167
μB
其他信息
原型 ID
A2B9C15_1_spg33
分解产物
Li2Rh2N Li3N LiN
计算时间
2024-06-24 11:51:19.228213
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: agm007992602).
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 agm007992602
data_agm007992602
_cell_length_a 9.62771
_cell_length_b 10.35247
_cell_length_c 10.36909
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1033.49348
_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
Li1 Li 0.24968 0.25151 0.25549 1.00000
Li2 Li 0.25507 0.22831 0.91076 1.00000
Li3 Li 0.25445 0.08896 0.72536 1.00000
Li4 Li 0.25968 0.41227 0.77240 1.00000
Li5 Li 0.25684 0.27518 0.58631 1.00000
Li6 Li 0.28828 0.59245 0.93061 1.00000
Li7 Li 0.26866 0.43378 0.40352 1.00000
Li8 Li 0.28035 0.07544 0.09466 1.00000
Li9 Li 0.26140 0.90108 0.57467 1.00000
Li10 Li 0.48007 0.91715 0.22312 1.00000
Li11 Li 0.48533 0.76917 0.40428 1.00000
Li12 Li 0.48552 0.72984 0.08211 1.00000
Li13 Li 0.48719 0.59463 0.26333 1.00000
Li14 Li 0.50147 0.72894 0.77511 1.00000
Li15 Li 0.49853 0.22894 0.22489 1.00000
Li16 Li 0.49770 0.89867 0.60370 1.00000
Li17 Li 0.50230 0.39867 0.39630 1.00000
Li18 Li 0.51448 0.22984 0.91789 1.00000
Li19 Li 0.51281 0.09463 0.73667 1.00000
Li20 Li 0.51993 0.41715 0.77688 1.00000
Li21 Li 0.51467 0.26917 0.59572 1.00000
Li22 Li 0.71965 0.57544 0.90534 1.00000
Li23 Li 0.71172 0.09245 0.06939 1.00000
Li24 Li 0.73860 0.40108 0.42533 1.00000
Li25 Li 0.73134 0.93378 0.59648 1.00000
Li26 Li 0.74555 0.58896 0.27464 1.00000
Li27 Li 0.74493 0.72831 0.08924 1.00000
Li28 Li 0.74316 0.77518 0.41369 1.00000
Li29 Li 0.74032 0.91227 0.22760 1.00000
Li30 Li 0.74968 0.25151 0.24451 1.00000
Li31 Li 0.75032 0.75151 0.74451 1.00000
Li32 Li 0.75445 0.08896 0.77464 1.00000
Li33 Li 0.75684 0.27518 0.91369 1.00000
Li34 Li 0.75507 0.22831 0.58924 1.00000
Li35 Li 0.75968 0.41227 0.72760 1.00000
Li36 Li 0.78035 0.07544 0.40534 1.00000
Li37 Li 0.78828 0.59245 0.56939 1.00000
Li38 Li 0.76140 0.90108 0.92533 1.00000
Li39 Li 0.76866 0.43378 0.09648 1.00000
Li40 Li 0.98552 0.72984 0.41789 1.00000
Li41 Li 0.98719 0.59463 0.23667 1.00000
Li42 Li 0.98007 0.91715 0.27688 1.00000
Li43 Li 0.98533 0.76917 0.09572 1.00000
Li44 Li 0.99770 0.89867 0.89630 1.00000
Li45 Li 0.00230 0.39867 0.10370 1.00000
Li46 Li 0.00147 0.72894 0.72489 1.00000
Li47 Li 0.99853 0.22894 0.27511 1.00000
Li48 Li 0.01993 0.41715 0.72312 1.00000
Li49 Li 0.01467 0.26917 0.90428 1.00000
Li50 Li 0.01448 0.22984 0.58211 1.00000
Li51 Li 0.01281 0.09463 0.76333 1.00000
Li52 Li 0.23134 0.93378 0.90352 1.00000
Li53 Li 0.21965 0.57544 0.59466 1.00000
Li54 Li 0.21172 0.09245 0.43061 1.00000
Li55 Li 0.23860 0.40108 0.07467 1.00000
Li56 Li 0.24493 0.72831 0.41076 1.00000
Li57 Li 0.24032 0.91227 0.27240 1.00000
Li58 Li 0.24555 0.58896 0.22536 1.00000
Li59 Li 0.24316 0.77518 0.08631 1.00000
Li60 Li 0.25032 0.75151 0.75549 1.00000
Rh1 Rh 0.49633 0.92527 0.92286 1.00000
Rh2 Rh 0.49601 0.08166 0.42069 1.00000
Rh3 Rh 0.50367 0.42527 0.07714 1.00000
Rh4 Rh 0.50399 0.58166 0.57931 1.00000
Rh5 Rh 0.00367 0.42527 0.42286 1.00000
Rh6 Rh 0.00399 0.58166 0.92069 1.00000
Rh7 Rh 0.99633 0.92527 0.57714 1.00000
Rh8 Rh 0.99601 0.08166 0.07931 1.00000
N1 N 0.36021 0.75195 0.24748 1.00000
N2 N 0.36914 0.78044 0.91840 1.00000
N3 N 0.38234 0.41263 0.22859 1.00000
N4 N 0.38019 0.72973 0.58869 1.00000
N5 N 0.36686 0.08304 0.27949 1.00000
N6 N 0.38481 0.40484 0.93347 1.00000
N7 N 0.38117 0.07201 0.90501 1.00000
N8 N 0.38648 0.43278 0.58019 1.00000
N9 N 0.38356 0.08135 0.57279 1.00000
N10 N 0.61644 0.58135 0.42721 1.00000
N11 N 0.61352 0.93278 0.41981 1.00000
N12 N 0.61883 0.57201 0.09499 1.00000
N13 N 0.61519 0.90484 0.06653 1.00000
N14 N 0.63314 0.58304 0.72051 1.00000
N15 N 0.61981 0.22973 0.41131 1.00000
N16 N 0.61766 0.91263 0.77141 1.00000
N17 N 0.63086 0.28044 0.08160 1.00000
N18 N 0.63979 0.25195 0.75252 1.00000
N19 N 0.86021 0.75195 0.25252 1.00000
N20 N 0.88019 0.72973 0.91131 1.00000
N21 N 0.88234 0.41263 0.27141 1.00000
N22 N 0.86914 0.78044 0.58160 1.00000
N23 N 0.86686 0.08304 0.22051 1.00000
N24 N 0.88356 0.08135 0.92721 1.00000
N25 N 0.88648 0.43278 0.91981 1.00000
N26 N 0.88117 0.07201 0.59499 1.00000
N27 N 0.88481 0.40484 0.56653 1.00000
N28 N 0.11352 0.93278 0.08019 1.00000
N29 N 0.11519 0.90484 0.43347 1.00000
N30 N 0.11883 0.57201 0.40501 1.00000
N31 N 0.11644 0.58135 0.07279 1.00000
N32 N 0.13314 0.58304 0.77949 1.00000
N33 N 0.11766 0.91263 0.72859 1.00000
N34 N 0.13086 0.28044 0.41840 1.00000
N35 N 0.11981 0.22973 0.08869 1.00000
N36 N 0.13979 0.25195 0.74748 1.00000
