Nd14Ag51
Alexandria ALEXAlex-ID: agm005282151 · 空间群: P-6 (#174)
基础信息
化学式
Nd14Ag51
Alex-ID
agm005282151
元素数
2
位点数
65
空间群
P-6 (#174)
晶系
hexagonal
体积
1,390.67
ų
晶胞参数 a
12.9916
Å
晶胞参数 b
12.9916
Å
晶胞参数 c
9.5141
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Nd14Ag51
Nd
14.00 · 21.5%
Ag
51.00 · 78.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2334
eV/atom
校正后总能量
-227.3972
eV
原始总能量
-227.3972
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.6969
总磁矩
0.0000
μB
其他信息
原型 ID
A14B51_0_spg174
分解产物
Nd14Ag51
计算时间
2023-01-01 22:41:50.365677
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: agm005282151).
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 agm005282151
data_agm005282151
_cell_length_a 12.99163
_cell_length_b 12.99163
_cell_length_c 9.51406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1390.67074
_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
Nd1 Nd 0.34100 0.86777 0.50000 1.00000
Nd2 Nd 0.13227 0.47327 0.50000 1.00000
Nd3 Nd 0.52673 0.65900 0.50000 1.00000
Nd4 Nd 0.99577 0.80451 0.50000 1.00000
Nd5 Nd 0.19549 0.19126 0.50000 1.00000
Nd6 Nd 0.80874 0.00423 0.50000 1.00000
Nd7 Nd 0.93317 0.21950 0.00000 1.00000
Nd8 Nd 0.78050 0.71367 0.00000 1.00000
Nd9 Nd 0.28633 0.06683 0.00000 1.00000
Nd10 Nd 0.38184 0.44904 0.00000 1.00000
Nd11 Nd 0.55096 0.93280 0.00000 1.00000
Nd12 Nd 0.06720 0.61816 0.00000 1.00000
Nd13 Nd 0.66667 0.33333 0.30332 1.00000
Nd14 Nd 0.66667 0.33333 0.69668 1.00000
Ag1 Ag 0.29045 0.84182 0.15301 1.00000
Ag2 Ag 0.15818 0.44863 0.15301 1.00000
Ag3 Ag 0.55137 0.70955 0.15301 1.00000
Ag4 Ag 0.05021 0.83248 0.15196 1.00000
Ag5 Ag 0.16752 0.21774 0.15196 1.00000
Ag6 Ag 0.78226 0.94979 0.15196 1.00000
Ag7 Ag 0.05021 0.83248 0.84804 1.00000
Ag8 Ag 0.16752 0.21774 0.84804 1.00000
Ag9 Ag 0.78226 0.94979 0.84804 1.00000
Ag10 Ag 0.29045 0.84182 0.84699 1.00000
Ag11 Ag 0.15818 0.44863 0.84699 1.00000
Ag12 Ag 0.55137 0.70955 0.84699 1.00000
Ag13 Ag 0.84431 0.27514 0.50000 1.00000
Ag14 Ag 0.72486 0.56917 0.50000 1.00000
Ag15 Ag 0.43083 0.15569 0.50000 1.00000
Ag16 Ag 0.48618 0.39289 0.50000 1.00000
Ag17 Ag 0.60711 0.09329 0.50000 1.00000
Ag18 Ag 0.90671 0.51382 0.50000 1.00000
Ag19 Ag 0.33333 0.66667 0.00000 1.00000
Ag20 Ag 0.00000 0.00000 0.00000 1.00000
Ag21 Ag 0.99804 0.22938 0.33129 1.00000
Ag22 Ag 0.77062 0.76866 0.33129 1.00000
Ag23 Ag 0.23134 0.00196 0.33129 1.00000
Ag24 Ag 0.32883 0.43714 0.33335 1.00000
Ag25 Ag 0.56286 0.89169 0.33335 1.00000
Ag26 Ag 0.10831 0.67117 0.33335 1.00000
Ag27 Ag 0.32883 0.43714 0.66665 1.00000
Ag28 Ag 0.56286 0.89169 0.66665 1.00000
Ag29 Ag 0.10831 0.67117 0.66665 1.00000
Ag30 Ag 0.99804 0.22938 0.66871 1.00000
Ag31 Ag 0.77062 0.76866 0.66871 1.00000
Ag32 Ag 0.23134 0.00196 0.66871 1.00000
Ag33 Ag 0.74023 0.13595 0.24117 1.00000
Ag34 Ag 0.86405 0.60428 0.24117 1.00000
Ag35 Ag 0.39572 0.25977 0.24117 1.00000
Ag36 Ag 0.59070 0.52223 0.23338 1.00000
Ag37 Ag 0.47777 0.06848 0.23338 1.00000
Ag38 Ag 0.93152 0.40930 0.23338 1.00000
Ag39 Ag 0.59070 0.52223 0.76662 1.00000
Ag40 Ag 0.47777 0.06848 0.76662 1.00000
Ag41 Ag 0.93152 0.40930 0.76662 1.00000
Ag42 Ag 0.74023 0.13595 0.75883 1.00000
Ag43 Ag 0.86405 0.60428 0.75883 1.00000
Ag44 Ag 0.39572 0.25977 0.75883 1.00000
Ag45 Ag 0.33333 0.66667 0.29689 1.00000
Ag46 Ag 0.00000 0.00000 0.29577 1.00000
Ag47 Ag 0.00000 0.00000 0.70423 1.00000
Ag48 Ag 0.33333 0.66667 0.70311 1.00000
Ag49 Ag 0.65064 0.20062 0.00000 1.00000
Ag50 Ag 0.79938 0.45003 0.00000 1.00000
Ag51 Ag 0.54997 0.34936 0.00000 1.00000
