导航

HEAS Data Platform · 材料科学计算数据库

Er6Co30Ge19

Alexandria ALEX

Alex-ID: agm009584064 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Er6Co30Ge19
Alex-ID
agm009584064
元素数
3
位点数
55
空间群
P-6 (#174)
晶系
hexagonal
体积
748.07
ų
晶胞参数 a
15.1981
Å
晶胞参数 b
15.1981
Å
晶胞参数 c
3.7397
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
Er6Co30Ge19
Er
6.00 · 10.9%
Co
30.00 · 54.5%
Ge
19.00 · 34.5%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-0.3892
eV/atom
校正后总能量
-350.2268
eV
原始总能量
-350.2268
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
42.3163
总磁矩
1.8414
μB

其他信息

原型 ID

A6B19C30_0_spg143

分解产物

Er(Co3Ge2)2 Er(CoGe)2 Co

计算时间

2025-01-17 23:13:31

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: agm009584064).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009584064
data_agm009584064
_cell_length_a     15.19807
_cell_length_b     15.19807
_cell_length_c     3.73968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       748.06931
_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
  Er1 Er 0.39543 0.29629 0.00000 1.00000
  Er2 Er 0.90086 0.60457 0.00000 1.00000
  Er3 Er 0.70371 0.09914 0.00000 1.00000
  Er4 Er 0.60507 0.70379 0.50000 1.00000
  Er5 Er 0.09872 0.39493 0.50000 1.00000
  Er6 Er 0.29621 0.90128 0.50000 1.00000
  Co1 Co 0.26439 0.41419 0.00000 1.00000
  Co2 Co 0.14980 0.73561 0.00000 1.00000
  Co3 Co 0.58581 0.85020 0.00000 1.00000
  Co4 Co 0.73154 0.58374 0.50000 1.00000
  Co5 Co 0.85220 0.26846 0.50000 1.00000
  Co6 Co 0.41626 0.14780 0.50000 1.00000
  Co7 Co 0.45792 0.53266 0.00000 1.00000
  Co8 Co 0.07474 0.54208 0.00000 1.00000
  Co9 Co 0.46734 0.92526 0.00000 1.00000
  Co10 Co 0.53857 0.46490 0.50000 1.00000
  Co11 Co 0.92634 0.46143 0.50000 1.00000
  Co12 Co 0.53510 0.07366 0.50000 1.00000
  Co13 Co 0.27386 0.05129 0.00000 1.00000
  Co14 Co 0.77743 0.72614 0.00000 1.00000
  Co15 Co 0.94871 0.22257 0.00000 1.00000
  Co16 Co 0.72929 0.94883 0.50000 1.00000
  Co17 Co 0.21953 0.27071 0.50000 1.00000
  Co18 Co 0.05117 0.78047 0.50000 1.00000
  Co19 Co 0.16226 0.13130 0.00000 1.00000
  Co20 Co 0.96905 0.83774 0.00000 1.00000
  Co21 Co 0.86870 0.03095 0.00000 1.00000
  Co22 Co 0.87439 0.90032 0.50000 1.00000
  Co23 Co 0.02593 0.12561 0.50000 1.00000
  Co24 Co 0.09968 0.97407 0.50000 1.00000
  Co25 Co 0.57401 0.22511 0.00000 1.00000
  Co26 Co 0.65111 0.42599 0.00000 1.00000
  Co27 Co 0.77489 0.34889 0.00000 1.00000
  Co28 Co 0.42691 0.77399 0.50000 1.00000
  Co29 Co 0.34708 0.57309 0.50000 1.00000
  Co30 Co 0.22601 0.65292 0.50000 1.00000
  Ge1 Ge 0.11472 0.25335 0.00000 1.00000
  Ge2 Ge 0.13862 0.88528 0.00000 1.00000
  Ge3 Ge 0.74665 0.86138 0.00000 1.00000
  Ge4 Ge 0.87964 0.74421 0.50000 1.00000
  Ge5 Ge 0.86457 0.12036 0.50000 1.00000
  Ge6 Ge 0.25579 0.13543 0.50000 1.00000
  Ge7 Ge 0.23523 0.55333 0.00000 1.00000
  Ge8 Ge 0.31810 0.76477 0.00000 1.00000
  Ge9 Ge 0.44667 0.68190 0.00000 1.00000
  Ge10 Ge 0.76404 0.44685 0.50000 1.00000
  Ge11 Ge 0.68281 0.23596 0.50000 1.00000
  Ge12 Ge 0.55315 0.31719 0.50000 1.00000
  Ge13 Ge 0.62693 0.56684 0.00000 1.00000
  Ge14 Ge 0.93990 0.37307 0.00000 1.00000
  Ge15 Ge 0.43316 0.06010 0.00000 1.00000
  Ge16 Ge 0.36862 0.43059 0.50000 1.00000
  Ge17 Ge 0.06197 0.63138 0.50000 1.00000
  Ge18 Ge 0.56941 0.93803 0.50000 1.00000
  Ge19 Ge 0.00000 0.00000 0.00000 1.00000
获取直接链接