Nd8As14Pd17
Alexandria ALEXAlex-ID: agm017156379 · 空间群: I4cm (#108)
基础信息
化学式
Nd8As14Pd17
Alex-ID
agm017156379
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,507.75
ų
晶胞参数 a
13.2662
Å
晶胞参数 b
13.2662
Å
晶胞参数 c
13.2662
Å
α 角
125.00
°
β 角
125.01
°
γ 角
81.52
°
组成
元素组成（原子分数）
组成信息
化学式
Nd8As14Pd17
Nd
16.00 · 20.5%
As
28.00 · 35.9%
Pd
34.00 · 43.6%
能量与稳定性
凸包上方能量
0.0072
eV/atom
形成能
-0.9006
eV/atom
校正后总能量
-453.3460
eV
原始总能量
-453.3459
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
31.4183
总磁矩
0.0000
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Nd7As12Pd17 As2Pd NdAs
计算时间
2024-12-25 19:21:13
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: agm017156379).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017156379
data_agm017156379
_cell_length_a 13.26616
_cell_length_b 13.26616
_cell_length_c 13.26616
_cell_angle_alpha 125.00312
_cell_angle_beta 125.01307
_cell_angle_gamma 81.52462
_cell_volume 1507.74567
_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 0.58715 0.05384 0.00001 1.00000
Nd2 Nd 0.05383 0.58714 0.99999 1.00000
Nd3 Nd 0.08715 0.08714 0.53331 1.00000
Nd4 Nd 0.55383 0.55384 0.46669 1.00000
Nd5 Nd 0.32968 0.82968 0.50000 1.00000
Nd6 Nd 0.82968 0.32968 0.50000 1.00000
Nd7 Nd 0.31801 0.31801 0.00000 1.00000
Nd8 Nd 0.81801 0.81801 0.00000 1.00000
Nd9 Nd 0.83107 0.58133 0.26218 1.00000
Nd10 Nd 0.31916 0.56889 0.73782 1.00000
Nd11 Nd 0.06886 0.33108 0.24974 1.00000
Nd12 Nd 0.81916 0.08133 0.75027 1.00000
Nd13 Nd 0.08134 0.81913 0.75026 1.00000
Nd14 Nd 0.33107 0.06889 0.24973 1.00000
Nd15 Nd 0.58134 0.83108 0.26222 1.00000
Nd16 Nd 0.56886 0.31913 0.73778 1.00000
As1 As 0.27521 0.02026 0.76120 1.00000
As2 As 0.25906 0.51401 0.23880 1.00000
As3 As 0.01399 0.77518 0.25492 1.00000
As4 As 0.75906 0.52026 0.74505 1.00000
As5 As 0.52025 0.75907 0.74508 1.00000
As6 As 0.77521 0.01401 0.25495 1.00000
As7 As 0.02025 0.27518 0.76118 1.00000
As8 As 0.51399 0.25907 0.23882 1.00000
As9 As 0.33577 0.10144 0.54896 1.00000
As10 As 0.55247 0.78680 0.45104 1.00000
As11 As 0.28679 0.83576 0.23430 1.00000
As12 As 0.05247 0.60144 0.76567 1.00000
As13 As 0.60146 0.05249 0.76570 1.00000
As14 As 0.83577 0.28680 0.23433 1.00000
As15 As 0.10146 0.33576 0.54897 1.00000
As16 As 0.78679 0.55249 0.45103 1.00000
As17 As 0.12656 0.62656 0.50000 1.00000
As18 As 0.62656 0.12656 0.50000 1.00000
As19 As 0.38880 0.55739 0.99999 1.00000
As20 As 0.55739 0.38881 0.00001 1.00000
As21 As 0.88880 0.88881 0.83142 1.00000
As22 As 0.05739 0.05739 0.16858 1.00000
As23 As 0.12105 0.12105 0.00000 1.00000
As24 As 0.62105 0.62105 0.00000 1.00000
As25 As 0.38352 0.87294 0.00001 1.00000
As26 As 0.87293 0.38352 0.99999 1.00000
As27 As 0.88352 0.88352 0.51059 1.00000
As28 As 0.37293 0.37294 0.48941 1.00000
Pd1 Pd 0.12451 0.93634 0.28286 1.00000
Pd2 Pd 0.65348 0.84165 0.71714 1.00000
Pd3 Pd 0.34167 0.62454 0.18817 1.00000
Pd4 Pd 0.15348 0.43634 0.81183 1.00000
Pd5 Pd 0.43637 0.15350 0.81183 1.00000
Pd6 Pd 0.62451 0.34165 0.18817 1.00000
Pd7 Pd 0.93637 0.12454 0.28287 1.00000
Pd8 Pd 0.84167 0.65350 0.71713 1.00000
Pd9 Pd 0.57696 0.81532 0.00001 1.00000
Pd10 Pd 0.81531 0.57695 0.99999 1.00000
Pd11 Pd 0.07696 0.07695 0.76164 1.00000
Pd12 Pd 0.31531 0.31532 0.23836 1.00000
Pd13 Pd 0.83556 0.07578 0.99998 1.00000
Pd14 Pd 0.07581 0.83558 0.00002 1.00000
Pd15 Pd 0.33556 0.33558 0.75977 1.00000
Pd16 Pd 0.57581 0.57578 0.24023 1.00000
Pd17 Pd 0.27616 0.73381 0.00001 1.00000
Pd18 Pd 0.73380 0.27615 0.99999 1.00000
Pd19 Pd 0.77616 0.77615 0.54235 1.00000
Pd20 Pd 0.23380 0.23381 0.45765 1.00000
Pd21 Pd 0.08014 0.83034 0.50755 1.00000
Pd22 Pd 0.32279 0.57259 0.49245 1.00000
Pd23 Pd 0.07260 0.58014 0.24982 1.00000
Pd24 Pd 0.82279 0.33034 0.75020 1.00000
Pd25 Pd 0.33031 0.82277 0.75018 1.00000
Pd26 Pd 0.58014 0.07259 0.24980 1.00000
Pd27 Pd 0.83031 0.08014 0.50754 1.00000
Pd28 Pd 0.57260 0.32277 0.49246 1.00000
Pd29 Pd 0.06310 0.31897 0.99999 1.00000
Pd30 Pd 0.31897 0.06311 0.00001 1.00000
Pd31 Pd 0.56310 0.56311 0.74414 1.00000
Pd32 Pd 0.81897 0.81897 0.25586 1.00000
Pd33 Pd 0.49914 0.99914 0.50000 1.00000
Pd34 Pd 0.99914 0.49914 0.50000 1.00000
