Dy6(Ga3Co)7

Alexandria ALEX

Alex-ID: agm005288905 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Dy6(Ga3Co)7

Alex-ID

agm005288905

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

1,151.64

Å³

晶胞参数 a

16.6852

晶胞参数 b

16.6852

晶胞参数 c

4.1367

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy6(Ga3Co)7

12.00 · 17.6%

42.00 · 61.8%

14.00 · 20.6%

能量与稳定性

凸包上方能量

0.0231

eV/atom

形成能

-0.4826

eV/atom

校正后总能量

-315.0232

原始总能量

-315.0232

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

31.9903

总磁矩

3.4690

μB

其他信息

原型 ID

A6B7C21_0_spg127

分解产物

Dy2Ga5Co3 Dy2(Ga3Co)3 Dy3Ga5Co

计算时间

2024-10-20 03:53:34

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: agm005288905).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005288905
data_agm005288905
_cell_length_a     16.68524
_cell_length_b     16.68524
_cell_length_c     4.13667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1151.63645
_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 0.10565 0.60565 0.50000 1.00000
  Dy2 Dy 0.89435 0.39435 0.50000 1.00000
  Dy3 Dy 0.39435 0.10565 0.50000 1.00000
  Dy4 Dy 0.60565 0.89435 0.50000 1.00000
  Dy5 Dy 0.65751 0.58820 0.00000 1.00000
  Dy6 Dy 0.34249 0.41180 0.00000 1.00000
  Dy7 Dy 0.84249 0.08820 0.00000 1.00000
  Dy8 Dy 0.15751 0.91180 0.00000 1.00000
  Dy9 Dy 0.58820 0.34249 0.00000 1.00000
  Dy10 Dy 0.41180 0.65751 0.00000 1.00000
  Dy11 Dy 0.08820 0.15751 0.00000 1.00000
  Dy12 Dy 0.91180 0.84249 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.32011 0.82011 0.00000 1.00000
  Ga4 Ga 0.67989 0.17989 0.00000 1.00000
  Ga5 Ga 0.17989 0.32011 0.00000 1.00000
  Ga6 Ga 0.82011 0.67989 0.00000 1.00000
  Ga7 Ga 0.42336 0.92336 0.50000 1.00000
  Ga8 Ga 0.57664 0.07664 0.50000 1.00000
  Ga9 Ga 0.07664 0.42336 0.50000 1.00000
  Ga10 Ga 0.92336 0.57664 0.50000 1.00000
  Ga11 Ga 0.57541 0.76102 0.00000 1.00000
  Ga12 Ga 0.42459 0.23898 0.00000 1.00000
  Ga13 Ga 0.92459 0.26102 0.00000 1.00000
  Ga14 Ga 0.07541 0.73898 0.00000 1.00000
  Ga15 Ga 0.76102 0.42459 0.00000 1.00000
  Ga16 Ga 0.23898 0.57541 0.00000 1.00000
  Ga17 Ga 0.26102 0.07541 0.00000 1.00000
  Ga18 Ga 0.73898 0.92459 0.00000 1.00000
  Ga19 Ga 0.53109 0.60954 0.50000 1.00000
  Ga20 Ga 0.46891 0.39046 0.50000 1.00000
  Ga21 Ga 0.96891 0.10954 0.50000 1.00000
  Ga22 Ga 0.03109 0.89046 0.50000 1.00000
  Ga23 Ga 0.60954 0.46891 0.50000 1.00000
  Ga24 Ga 0.39046 0.53109 0.50000 1.00000
  Ga25 Ga 0.10954 0.03109 0.50000 1.00000
  Ga26 Ga 0.89046 0.96891 0.50000 1.00000
  Ga27 Ga 0.67765 0.71145 0.50000 1.00000
  Ga28 Ga 0.32235 0.28855 0.50000 1.00000
  Ga29 Ga 0.82235 0.21145 0.50000 1.00000
  Ga30 Ga 0.17765 0.78855 0.50000 1.00000
  Ga31 Ga 0.71145 0.32235 0.50000 1.00000
  Ga32 Ga 0.28855 0.67765 0.50000 1.00000
  Ga33 Ga 0.21145 0.17765 0.50000 1.00000
  Ga34 Ga 0.78855 0.82235 0.50000 1.00000
  Ga35 Ga 0.77042 0.54062 0.50000 1.00000
  Ga36 Ga 0.22958 0.45938 0.50000 1.00000
  Ga37 Ga 0.72958 0.04062 0.50000 1.00000
  Ga38 Ga 0.27042 0.95938 0.50000 1.00000
  Ga39 Ga 0.54062 0.22958 0.50000 1.00000
  Ga40 Ga 0.45938 0.77042 0.50000 1.00000
  Ga41 Ga 0.04062 0.27042 0.50000 1.00000
  Ga42 Ga 0.95938 0.72958 0.50000 1.00000
  Co1 Co 0.21858 0.71858 0.00000 1.00000
  Co2 Co 0.78142 0.28142 0.00000 1.00000
  Co3 Co 0.28142 0.21858 0.00000 1.00000
  Co4 Co 0.71858 0.78142 0.00000 1.00000
  Co5 Co 0.96308 0.64853 0.00000 1.00000
  Co6 Co 0.03692 0.35147 0.00000 1.00000
  Co7 Co 0.53692 0.14853 0.00000 1.00000
  Co8 Co 0.46308 0.85147 0.00000 1.00000
  Co9 Co 0.64853 0.03692 0.00000 1.00000
  Co10 Co 0.35147 0.96308 0.00000 1.00000
  Co11 Co 0.14853 0.46308 0.00000 1.00000
  Co12 Co 0.85147 0.53692 0.00000 1.00000
  Co13 Co 0.50000 0.50000 0.00000 1.00000
  Co14 Co 0.00000 0.00000 0.00000 1.00000

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