Dy(MnGe)6
Alexandria ALEXAlex-ID: agm024457467 · 空间群: Cmcm (#63)
基础信息
化学式
Dy(MnGe)6
Alex-ID
agm024457467
元素数
3
位点数
52
空间群
Cmcm (#63)
晶系
orthorhombic
体积
751.18
ų
晶胞参数 a
18.3404
Å
晶胞参数 b
18.3404
Å
晶胞参数 c
5.1721
Å
α 角
90.00
°
β 角
90.00
°
γ 角
154.42
°
组成
元素组成（原子分数）
组成信息
化学式
Dy(MnGe)6
Dy
4.00 · 7.7%
Mn
24.00 · 46.2%
Ge
24.00 · 46.2%
能量与稳定性
凸包上方能量
0.0044
eV/atom
形成能
-0.3096
eV/atom
校正后总能量
-365.3987
eV
原始总能量
-365.3987
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
21.2527
总磁矩
43.8252
μB
其他信息
原型 ID
AB6C6_18_spg63
分解产物
Dy(MnGe)6
计算时间
2024-09-14 04:51:23.543808
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: agm024457467).
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 agm024457467
data_agm024457467
_cell_length_a 18.34041
_cell_length_b 18.34041
_cell_length_c 5.17212
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 154.41993
_cell_volume 751.17528
_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
Dy1 Dy 0.18862 0.81138 0.25000 1.00000
Dy2 Dy 0.81138 0.18862 0.75000 1.00000
Dy3 Dy 0.93728 0.06272 0.25000 1.00000
Dy4 Dy 0.06272 0.93728 0.75000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
Mn4 Mn 0.50000 0.00000 0.50000 1.00000
Mn5 Mn 0.25057 0.25057 0.00000 1.00000
Mn6 Mn 0.25057 0.25057 0.50000 1.00000
Mn7 Mn 0.74943 0.74943 0.00000 1.00000
Mn8 Mn 0.74943 0.74943 0.50000 1.00000
Mn9 Mn 0.06311 0.43817 0.25000 1.00000
Mn10 Mn 0.43817 0.06311 0.75000 1.00000
Mn11 Mn 0.93689 0.56183 0.75000 1.00000
Mn12 Mn 0.56183 0.93689 0.25000 1.00000
Mn13 Mn 0.81231 0.68723 0.25000 1.00000
Mn14 Mn 0.68723 0.81231 0.75000 1.00000
Mn15 Mn 0.18769 0.31277 0.75000 1.00000
Mn16 Mn 0.31277 0.18769 0.25000 1.00000
Mn17 Mn 0.12526 0.37535 0.99997 1.00000
Mn18 Mn 0.37535 0.12526 0.00003 1.00000
Mn19 Mn 0.12526 0.37535 0.50003 1.00000
Mn20 Mn 0.37535 0.12526 0.49997 1.00000
Mn21 Mn 0.87474 0.62465 0.00003 1.00000
Mn22 Mn 0.62465 0.87474 0.99997 1.00000
Mn23 Mn 0.87474 0.62465 0.49997 1.00000
Mn24 Mn 0.62465 0.87474 0.50003 1.00000
Ge1 Ge 0.76981 0.23019 0.25000 1.00000
Ge2 Ge 0.23019 0.76981 0.75000 1.00000
Ge3 Ge 0.27237 0.72763 0.25000 1.00000
Ge4 Ge 0.72763 0.27237 0.75000 1.00000
Ge5 Ge 0.85368 0.14632 0.25000 1.00000
Ge6 Ge 0.14632 0.85368 0.75000 1.00000
Ge7 Ge 0.35475 0.64525 0.25000 1.00000
Ge8 Ge 0.64525 0.35475 0.75000 1.00000
Ge9 Ge 0.10455 0.89545 0.25000 1.00000
Ge10 Ge 0.89545 0.10455 0.75000 1.00000
Ge11 Ge 0.60415 0.39585 0.25000 1.00000
Ge12 Ge 0.39585 0.60415 0.75000 1.00000
Ge13 Ge 0.52089 0.47911 0.25000 1.00000
Ge14 Ge 0.47911 0.52089 0.75000 1.00000
Ge15 Ge 0.02081 0.97919 0.25000 1.00000
Ge16 Ge 0.97919 0.02081 0.75000 1.00000
Ge17 Ge 0.53265 0.15800 0.25000 1.00000
Ge18 Ge 0.15800 0.53265 0.75000 1.00000
Ge19 Ge 0.46735 0.84200 0.75000 1.00000
Ge20 Ge 0.84200 0.46735 0.25000 1.00000
Ge21 Ge 0.28251 0.40746 0.25000 1.00000
Ge22 Ge 0.40746 0.28251 0.75000 1.00000
Ge23 Ge 0.71749 0.59254 0.75000 1.00000
Ge24 Ge 0.59254 0.71749 0.25000 1.00000
