Np6Ti4Al43
Alexandria ALEXAlex-ID: agm009190861 · 空间群: P6_3/mcm (#193)
基础信息
化学式
Np6Ti4Al43
Alex-ID
agm009190861
元素数
3
位点数
106
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
1,868.98
ų
晶胞参数 a
11.1131
Å
晶胞参数 b
11.1131
Å
晶胞参数 c
17.4726
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°
组成
元素组成（原子分数）
组成信息
化学式
Np6Ti4Al43
Np
12.00 · 11.3%
Ti
8.00 · 7.5%
Al
86.00 · 81.1%
能量与稳定性
凸包上方能量
0.0098
eV/atom
形成能
-0.2048
eV/atom
校正后总能量
-562.2690
eV
原始总能量
-562.2690
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
120.7088
总磁矩
50.4072
μB
其他信息
原型 ID
A4B6C43_0_spg193
分解产物
NpAl3 Np(TiAl10)2 TiAl3
计算时间
2025-02-22 17:15:49
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: agm009190861).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009190861
data_agm009190861
_cell_length_a 11.11309
_cell_length_b 11.11309
_cell_length_c 17.47263
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.98955
_cell_volume 1868.97917
_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
Np1 Np 0.02339 0.02339 0.91117 1.00000
Np2 Np 0.97661 0.97661 0.08883 1.00000
Np3 Np 0.97656 0.50000 0.91117 1.00000
Np4 Np 0.97661 0.97661 0.41117 1.00000
Np5 Np 0.97656 0.50000 0.58883 1.00000
Np6 Np 0.02344 0.50000 0.08883 1.00000
Np7 Np 0.02339 0.02339 0.58883 1.00000
Np8 Np 0.02344 0.50000 0.41117 1.00000
Np9 Np 0.50000 0.97656 0.91117 1.00000
Np10 Np 0.50000 0.02344 0.08883 1.00000
Np11 Np 0.50000 0.02344 0.41117 1.00000
Np12 Np 0.50000 0.97656 0.58883 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Ti3 Ti 0.22529 0.22529 0.75000 1.00000
Ti4 Ti 0.77471 0.77471 0.25000 1.00000
Ti5 Ti 0.77468 0.50000 0.75000 1.00000
Ti6 Ti 0.22532 0.50000 0.25000 1.00000
Ti7 Ti 0.50000 0.77468 0.75000 1.00000
Ti8 Ti 0.50000 0.22532 0.25000 1.00000
Al1 Al 0.05217 0.64404 0.75000 1.00000
Al2 Al 0.94783 0.35596 0.25000 1.00000
Al3 Al 0.35582 0.90805 0.75000 1.00000
Al4 Al 0.94780 0.09191 0.75000 1.00000
Al5 Al 0.64418 0.09195 0.25000 1.00000
Al6 Al 0.05220 0.90809 0.25000 1.00000
Al7 Al 0.09191 0.94780 0.75000 1.00000
Al8 Al 0.64404 0.05217 0.75000 1.00000
Al9 Al 0.90809 0.05220 0.25000 1.00000
Al10 Al 0.35596 0.94783 0.25000 1.00000
Al11 Al 0.90805 0.35582 0.75000 1.00000
Al12 Al 0.09195 0.64418 0.25000 1.00000
Al13 Al 0.65666 0.65666 0.38382 1.00000
Al14 Al 0.34334 0.34334 0.61618 1.00000
Al15 Al 0.34336 0.50000 0.38382 1.00000
Al16 Al 0.34334 0.34334 0.88382 1.00000
Al17 Al 0.34336 0.50000 0.11618 1.00000
Al18 Al 0.65664 0.50000 0.61618 1.00000
Al19 Al 0.65666 0.65666 0.11618 1.00000
Al20 Al 0.65664 0.50000 0.88382 1.00000
Al21 Al 0.50000 0.34336 0.38382 1.00000
Al22 Al 0.50000 0.65664 0.61618 1.00000
Al23 Al 0.50000 0.65664 0.88382 1.00000
Al24 Al 0.50000 0.34336 0.11618 1.00000
Al25 Al 0.25308 0.74692 0.00000 1.00000
Al26 Al 0.74692 0.25308 0.00000 1.00000
Al27 Al 0.25307 0.00615 0.99999 1.00000
Al28 Al 0.74692 0.25308 0.50000 1.00000
Al29 Al 0.74693 0.99385 0.49999 1.00000
Al30 Al 0.74693 0.99385 0.00001 1.00000
Al31 Al 0.25308 0.74692 0.50000 1.00000
Al32 Al 0.25307 0.00615 0.50001 1.00000
Al33 Al 0.99385 0.74693 0.00001 1.00000
Al34 Al 0.00615 0.25307 0.99999 1.00000
Al35 Al 0.00615 0.25307 0.50001 1.00000
Al36 Al 0.99385 0.74693 0.49999 1.00000
Al37 Al 0.64767 0.64767 0.75000 1.00000
Al38 Al 0.35233 0.35233 0.25000 1.00000
Al39 Al 0.35227 0.49998 0.75000 1.00000
Al40 Al 0.64773 0.50002 0.25000 1.00000
Al41 Al 0.49998 0.35227 0.75000 1.00000
Al42 Al 0.50002 0.64773 0.25000 1.00000
Al43 Al 0.16663 0.83331 0.87255 1.00000
Al44 Al 0.83337 0.16669 0.12745 1.00000
Al45 Al 0.83337 0.16669 0.37255 1.00000
Al46 Al 0.83331 0.16663 0.62745 1.00000
Al47 Al 0.16663 0.83331 0.62745 1.00000
Al48 Al 0.16669 0.83337 0.37255 1.00000
Al49 Al 0.16669 0.83337 0.12745 1.00000
Al50 Al 0.83331 0.16663 0.87255 1.00000
Al51 Al 0.75274 0.75274 0.97031 1.00000
Al52 Al 0.24726 0.24726 0.02969 1.00000
Al53 Al 0.24726 0.49999 0.97030 1.00000
Al54 Al 0.24726 0.24726 0.47031 1.00000
Al55 Al 0.24726 0.49999 0.52970 1.00000
Al56 Al 0.75274 0.50001 0.02970 1.00000
Al57 Al 0.75274 0.75274 0.52969 1.00000
Al58 Al 0.75274 0.50001 0.47030 1.00000
Al59 Al 0.49999 0.24726 0.97030 1.00000
Al60 Al 0.50001 0.75274 0.02970 1.00000
Al61 Al 0.50001 0.75274 0.47030 1.00000
Al62 Al 0.49999 0.24726 0.52970 1.00000
Al63 Al 0.26561 0.66044 0.83689 1.00000
Al64 Al 0.73439 0.33956 0.16311 1.00000
Al65 Al 0.33952 0.10514 0.83689 1.00000
Al66 Al 0.73439 0.33956 0.33689 1.00000
Al67 Al 0.73437 0.89480 0.66313 1.00000
Al68 Al 0.66048 0.89486 0.16311 1.00000
Al69 Al 0.26561 0.66044 0.66311 1.00000
Al70 Al 0.26563 0.10520 0.33687 1.00000
Al71 Al 0.89480 0.73437 0.83687 1.00000
Al72 Al 0.66048 0.89486 0.33689 1.00000
Al73 Al 0.66044 0.26561 0.66311 1.00000
Al74 Al 0.10520 0.26563 0.16313 1.00000
Al75 Al 0.33952 0.10514 0.66311 1.00000
Al76 Al 0.33956 0.73439 0.33689 1.00000
Al77 Al 0.26563 0.10520 0.16313 1.00000
Al78 Al 0.73437 0.89480 0.83687 1.00000
Al79 Al 0.10520 0.26563 0.33687 1.00000
Al80 Al 0.33956 0.73439 0.16311 1.00000
Al81 Al 0.89480 0.73437 0.66313 1.00000
Al82 Al 0.66044 0.26561 0.83689 1.00000
Al83 Al 0.10514 0.33952 0.66311 1.00000
Al84 Al 0.89486 0.66048 0.33689 1.00000
Al85 Al 0.89486 0.66048 0.16311 1.00000
Al86 Al 0.10514 0.33952 0.83689 1.00000
