Pr14Ag51
Alexandria ALEXAlex-ID: agm005227300 · 空间群: P-6 (#174)
基础信息
化学式
Pr14Ag51
Alex-ID
agm005227300
元素数
2
位点数
65
空间群
P-6 (#174)
晶系
hexagonal
体积
1,406.77
ų
晶胞参数 a
13.0392
Å
晶胞参数 b
13.0392
Å
晶胞参数 c
9.5542
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
Pr14Ag51
Pr
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
-0.2319
eV/atom
校正后总能量
-227.4646
eV
原始总能量
-227.4646
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
31.1254
总磁矩
0.0005
μB
其他信息
原型 ID
A14B51_0_spg174
分解产物
Pr14Ag51
计算时间
2023-04-27 17:13:40.411974
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: agm005227300).
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 agm005227300
data_agm005227300
_cell_length_a 13.03917
_cell_length_b 13.03917
_cell_length_c 9.55418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1406.77306
_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
Pr1 Pr 0.99285 0.19342 0.50000 1.00000
Pr2 Pr 0.20057 0.00715 0.50000 1.00000
Pr3 Pr 0.80658 0.79943 0.50000 1.00000
Pr4 Pr 0.33734 0.47544 0.50000 1.00000
Pr5 Pr 0.13810 0.66266 0.50000 1.00000
Pr6 Pr 0.52456 0.86190 0.50000 1.00000
Pr7 Pr 0.40061 0.95349 0.00000 1.00000
Pr8 Pr 0.55288 0.59939 0.00000 1.00000
Pr9 Pr 0.04651 0.44712 0.00000 1.00000
Pr10 Pr 0.95110 0.73406 0.00000 1.00000
Pr11 Pr 0.78296 0.04890 0.00000 1.00000
Pr12 Pr 0.26594 0.21704 0.00000 1.00000
Pr13 Pr 0.66667 0.33333 0.69751 1.00000
Pr14 Pr 0.66667 0.33333 0.30249 1.00000
Ag1 Ag 0.04370 0.21854 0.84686 1.00000
Ag2 Ag 0.17484 0.95630 0.84686 1.00000
Ag3 Ag 0.78146 0.82516 0.84686 1.00000
Ag4 Ag 0.28296 0.44897 0.84798 1.00000
Ag5 Ag 0.16600 0.71704 0.84798 1.00000
Ag6 Ag 0.55103 0.83400 0.84798 1.00000
Ag7 Ag 0.28296 0.44897 0.15202 1.00000
Ag8 Ag 0.16600 0.71704 0.15202 1.00000
Ag9 Ag 0.55103 0.83400 0.15202 1.00000
Ag10 Ag 0.04370 0.21854 0.15314 1.00000
Ag11 Ag 0.17484 0.95630 0.15314 1.00000
Ag12 Ag 0.78146 0.82516 0.15314 1.00000
Ag13 Ag 0.48896 0.09698 0.50000 1.00000
Ag14 Ag 0.60802 0.51104 0.50000 1.00000
Ag15 Ag 0.90302 0.39198 0.50000 1.00000
Ag16 Ag 0.84693 0.57327 0.50000 1.00000
Ag17 Ag 0.72634 0.15307 0.50000 1.00000
Ag18 Ag 0.42673 0.27366 0.50000 1.00000
Ag19 Ag 0.00000 0.00000 0.00000 1.00000
Ag20 Ag 0.33333 0.66667 0.00000 1.00000
Ag21 Ag 0.33606 0.89828 0.66962 1.00000
Ag22 Ag 0.56222 0.66394 0.66962 1.00000
Ag23 Ag 0.10172 0.43778 0.66962 1.00000
Ag24 Ag 0.00370 0.77457 0.66712 1.00000
Ag25 Ag 0.77086 0.99630 0.66712 1.00000
Ag26 Ag 0.22543 0.22914 0.66712 1.00000
Ag27 Ag 0.00370 0.77457 0.33288 1.00000
Ag28 Ag 0.77086 0.99630 0.33288 1.00000
Ag29 Ag 0.22543 0.22914 0.33288 1.00000
Ag30 Ag 0.33606 0.89828 0.33038 1.00000
Ag31 Ag 0.56222 0.66394 0.33038 1.00000
Ag32 Ag 0.10172 0.43778 0.33038 1.00000
Ag33 Ag 0.59417 0.06267 0.75881 1.00000
Ag34 Ag 0.46850 0.40583 0.75881 1.00000
Ag35 Ag 0.93733 0.53150 0.75881 1.00000
Ag36 Ag 0.74274 0.59909 0.76525 1.00000
Ag37 Ag 0.85635 0.25726 0.76525 1.00000
Ag38 Ag 0.40091 0.14365 0.76525 1.00000
Ag39 Ag 0.74274 0.59909 0.23475 1.00000
Ag40 Ag 0.85635 0.25726 0.23475 1.00000
Ag41 Ag 0.40091 0.14365 0.23475 1.00000
Ag42 Ag 0.59417 0.06267 0.24119 1.00000
Ag43 Ag 0.46850 0.40583 0.24119 1.00000
Ag44 Ag 0.93733 0.53150 0.24119 1.00000
Ag45 Ag 0.00000 0.00000 0.70528 1.00000
Ag46 Ag 0.33333 0.66667 0.70614 1.00000
Ag47 Ag 0.33333 0.66667 0.29386 1.00000
Ag48 Ag 0.00000 0.00000 0.29472 1.00000
Ag49 Ag 0.68518 0.21835 0.00000 1.00000
Ag50 Ag 0.53318 0.31482 0.00000 1.00000
Ag51 Ag 0.78165 0.46682 0.00000 1.00000
