导航

HEAS Data Platform · 材料科学计算数据库

Y2C3

Alexandria ALEX

Alex-ID: agm005506593 · 空间群: Fdd2 (#43)

基础信息

化学式
Y2C3
Alex-ID
agm005506593
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
204.74
ų
晶胞参数 a
6.9565
Å
晶胞参数 b
6.6755
Å
晶胞参数 c
6.3210
Å
α 角
64.65
°
β 角
60.14
°
γ 角
55.20
°

组成

元素组成(原子分数)
组成信息
化学式
Y2C3
Y
4.00 · 40.0%
C
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4213
eV/atom
形成能
0.1185
eV/atom
校正后总能量
-80.0110
eV
原始总能量
-80.0110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
1.0004
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_912_spg43

分解产物

Y4C7 Y4C5

计算时间

2023-03-19 17:38:25.876101

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: agm005506593).

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 agm005506593
data_agm005506593
_cell_length_a     6.95645
_cell_length_b     6.67553
_cell_length_c     6.32104
_cell_angle_alpha  64.65476
_cell_angle_beta   60.14057
_cell_angle_gamma  55.20467
_cell_volume       204.73568
_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 0.84684 0.18732 0.62698 1.00000
  Y2 Y 0.33887 0.62698 0.18732 1.00000
  Y3 Y 0.62302 0.91113 0.40316 1.00000
  Y4 Y 0.06268 0.40316 0.91113 1.00000
  C1 C 0.02012 0.03373 0.25778 1.00000
  C2 C 0.68837 0.25778 0.03373 1.00000
  C3 C 0.99222 0.56163 0.22988 1.00000
  C4 C 0.21627 0.22988 0.56163 1.00000
  C5 C 0.10581 0.39419 0.39419 1.00000
  C6 C 0.85581 0.14419 0.14419 1.00000
获取直接链接