Ni9Te5(PbO5)6
Alexandria ALEXAlex-ID: agm005219682 · 空间群: P6_322 (#182)
基础信息
化学式
Ni9Te5(PbO5)6
Alex-ID
agm005219682
元素数
4
位点数
100
空间群
P6_322 (#182)
晶系
hexagonal
体积
1,294.44
ų
晶胞参数 a
10.4435
Å
晶胞参数 b
10.4435
Å
晶胞参数 c
13.7044
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
Ni9Te5(PbO5)6
Ni
18.00 · 18.0%
Te
10.00 · 10.0%
Pb
12.00 · 12.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.3666
eV/atom
校正后总能量
-614.1793
eV
原始总能量
-533.0898
eV
电子结构
间接带隙
1.9481
eV
直接带隙
1.9528
eV
费米能级态密度
0.0000
总磁矩
35.9994
μB
其他信息
原型 ID
A5B6C9D30_0_spg182
分解产物
Ni9Te5(PbO5)6
计算时间
2023-04-15 22:07:57.857364
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: agm005219682).
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 agm005219682
data_agm005219682
_cell_length_a 10.44350
_cell_length_b 10.44350
_cell_length_c 13.70436
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1294.43751
_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
Ni1 Ni 0.66667 0.33333 0.11203 1.00000
Ni2 Ni 0.33333 0.66667 0.88797 1.00000
Ni3 Ni 0.33333 0.66667 0.61203 1.00000
Ni4 Ni 0.66667 0.33333 0.38797 1.00000
Ni5 Ni 0.16857 0.33715 0.25000 1.00000
Ni6 Ni 0.66285 0.83143 0.25000 1.00000
Ni7 Ni 0.16857 0.83143 0.25000 1.00000
Ni8 Ni 0.33715 0.16857 0.75000 1.00000
Ni9 Ni 0.83143 0.66285 0.75000 1.00000
Ni10 Ni 0.83143 0.16857 0.75000 1.00000
Ni11 Ni 0.49733 0.99466 0.25000 1.00000
Ni12 Ni 0.00534 0.50267 0.25000 1.00000
Ni13 Ni 0.49733 0.50267 0.25000 1.00000
Ni14 Ni 0.99466 0.49733 0.75000 1.00000
Ni15 Ni 0.50267 0.00534 0.75000 1.00000
Ni16 Ni 0.50267 0.49733 0.75000 1.00000
Ni17 Ni 0.00000 0.00000 0.25000 1.00000
Ni18 Ni 0.00000 0.00000 0.75000 1.00000
Te1 Te 0.66667 0.33333 0.90148 1.00000
Te2 Te 0.33333 0.66667 0.09852 1.00000
Te3 Te 0.33333 0.66667 0.40148 1.00000
Te4 Te 0.66667 0.33333 0.59852 1.00000
Te5 Te 0.33458 0.16729 0.25000 1.00000
Te6 Te 0.83271 0.16729 0.25000 1.00000
Te7 Te 0.83271 0.66542 0.25000 1.00000
Te8 Te 0.16729 0.33458 0.75000 1.00000
Te9 Te 0.16729 0.83271 0.75000 1.00000
Te10 Te 0.66542 0.83271 0.75000 1.00000
Pb1 Pb 0.73471 0.73471 0.00000 1.00000
Pb2 Pb 0.26529 1.00000 0.00000 1.00000
Pb3 Pb 1.00000 0.26529 0.00000 1.00000
Pb4 Pb 0.26529 0.26529 0.50000 1.00000
Pb5 Pb 0.73471 0.00000 0.50000 1.00000
Pb6 Pb 0.00000 0.73471 0.50000 1.00000
Pb7 Pb 0.00000 0.61232 0.00000 1.00000
Pb8 Pb 0.38768 0.38768 0.00000 1.00000
Pb9 Pb 0.61232 0.00000 0.00000 1.00000
Pb10 Pb 1.00000 0.38768 0.50000 1.00000
Pb11 Pb 0.61232 0.61232 0.50000 1.00000
Pb12 Pb 0.38768 1.00000 0.50000 1.00000
O1 O 0.33484 0.32731 0.32757 1.00000
O2 O 0.67269 0.00753 0.32757 1.00000
O3 O 0.99247 0.66516 0.32757 1.00000
O4 O 0.32731 0.33484 0.67243 1.00000
O5 O 0.00753 0.67269 0.67243 1.00000
O6 O 0.66516 0.99247 0.67243 1.00000
O7 O 0.66516 0.67269 0.82757 1.00000
O8 O 0.32731 0.99247 0.82757 1.00000
O9 O 0.00753 0.33484 0.82757 1.00000
O10 O 0.67269 0.66516 0.17243 1.00000
O11 O 0.99247 0.32731 0.17243 1.00000
O12 O 0.33484 0.00753 0.17243 1.00000
O13 O 0.17833 0.16747 0.17112 1.00000
O14 O 0.83253 0.01086 0.17112 1.00000
O15 O 0.98914 0.82167 0.17112 1.00000
O16 O 0.16747 0.17833 0.82888 1.00000
O17 O 0.01086 0.83253 0.82888 1.00000
O18 O 0.82167 0.98914 0.82888 1.00000
O19 O 0.82167 0.83253 0.67112 1.00000
O20 O 0.16747 0.98914 0.67112 1.00000
O21 O 0.01086 0.17833 0.67112 1.00000
O22 O 0.83253 0.82167 0.32888 1.00000
O23 O 0.98914 0.16747 0.32888 1.00000
O24 O 0.17833 0.01086 0.32888 1.00000
O25 O 0.48384 0.15727 0.33076 1.00000
O26 O 0.84273 0.32657 0.33076 1.00000
O27 O 0.67343 0.51616 0.33076 1.00000
O28 O 0.15727 0.48384 0.66924 1.00000
O29 O 0.32657 0.84273 0.66924 1.00000
O30 O 0.51616 0.67343 0.66924 1.00000
O31 O 0.51616 0.84273 0.83076 1.00000
O32 O 0.15727 0.67343 0.83076 1.00000
O33 O 0.32657 0.48384 0.83076 1.00000
O34 O 0.84273 0.51616 0.16925 1.00000
O35 O 0.67343 0.15727 0.16925 1.00000
O36 O 0.48384 0.32657 0.16925 1.00000
O37 O 0.16967 0.50083 0.33719 1.00000
O38 O 0.49917 0.66884 0.33719 1.00000
O39 O 0.33116 0.83033 0.33719 1.00000
O40 O 0.50083 0.16967 0.66281 1.00000
O41 O 0.66884 0.49917 0.66281 1.00000
O42 O 0.83033 0.33116 0.66281 1.00000
O43 O 0.83033 0.49917 0.83719 1.00000
O44 O 0.50083 0.33116 0.83719 1.00000
O45 O 0.66884 0.16967 0.83719 1.00000
O46 O 0.49917 0.83033 0.16281 1.00000
O47 O 0.33116 0.50083 0.16281 1.00000
O48 O 0.16967 0.66884 0.16281 1.00000
O49 O 0.65352 0.47333 0.99780 1.00000
O50 O 0.52667 0.18019 0.99780 1.00000
O51 O 0.81981 0.34648 0.99780 1.00000
O52 O 0.47333 0.65352 0.00220 1.00000
O53 O 0.18019 0.52667 0.00220 1.00000
O54 O 0.34648 0.81981 0.00220 1.00000
O55 O 0.34648 0.52667 0.49780 1.00000
O56 O 0.47333 0.81981 0.49780 1.00000
O57 O 0.18019 0.65352 0.49780 1.00000
O58 O 0.52667 0.34648 0.50220 1.00000
O59 O 0.81981 0.47333 0.50220 1.00000
O60 O 0.65352 0.18019 0.50220 1.00000
