导航

HEAS Data Platform · 材料科学计算数据库

Y5FeCo2H

Alexandria ALEX

Alex-ID: agm007117488 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y5FeCo2H
Alex-ID
agm007117488
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
370.88
ų
晶胞参数 a
8.6702
Å
晶胞参数 b
8.6702
Å
晶胞参数 c
10.5075
Å
α 角
90.00
°
β 角
90.00
°
γ 角
152.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y5FeCo2H
Y
10.00 · 55.6%
Fe
2.00 · 11.1%
Co
4.00 · 22.2%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1578
eV/atom
形成能
-0.0983
eV/atom
校正后总能量
-118.2999
eV
原始总能量
-118.2999
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
15.8847
总磁矩
2.3464
μB

其他信息

原型 ID

ABC2D5_343_spg36

分解产物

Y5Co2 Y3FeCo3 Y3Fe8Co YH2

计算时间

2024-06-24 12:10:34.642870

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: agm007117488).

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 agm007117488
data_agm007117488
_cell_length_a     8.67019
_cell_length_b     8.67019
_cell_length_c     10.50748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.99541
_cell_volume       370.87726
_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
  Y1 Y 0.69963 0.30037 0.93518 1.00000
  Y2 Y 0.35534 0.64466 0.09193 1.00000
  Y3 Y 0.49642 0.50358 0.34305 1.00000
  Y4 Y 0.70057 0.29943 0.25749 1.00000
  Y5 Y 0.96511 0.03489 0.59806 1.00000
  Y6 Y 0.30037 0.69963 0.43518 1.00000
  Y7 Y 0.64466 0.35534 0.59193 1.00000
  Y8 Y 0.50358 0.49642 0.84305 1.00000
  Y9 Y 0.29943 0.70057 0.75749 1.00000
  Y10 Y 0.03489 0.96511 0.09806 1.00000
  Fe1 Fe 0.10987 0.89013 0.37697 1.00000
  Fe2 Fe 0.89013 0.10987 0.87697 1.00000
  Co1 Co 0.19320 0.80680 0.09656 1.00000
  Co2 Co 0.89184 0.10816 0.35399 1.00000
  Co3 Co 0.80680 0.19320 0.59656 1.00000
  Co4 Co 0.10816 0.89184 0.85399 1.00000
  H1 H 0.49011 0.50989 0.12280 1.00000
  H2 H 0.50989 0.49011 0.62280 1.00000
获取直接链接