导航

HEAS Data Platform · 材料科学计算数据库

Lu3AlC2

Alexandria ALEX

Alex-ID: agm002201780 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Lu3AlC2
Alex-ID
agm002201780
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
226.33
ų
晶胞参数 a
3.4770
Å
晶胞参数 b
3.4770
Å
晶胞参数 c
21.6170
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
Lu3AlC2
C
4.00 · 33.3%
Lu
6.00 · 50.0%
Al
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1543
eV/atom
形成能
-0.2843
eV/atom
校正后总能量
-74.9249
eV
原始总能量
-74.9249
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
6.0080
总磁矩
1.7428
μB

其他信息

原型 ID

AB2C3_131_spg194

分解产物

Lu3AlC Lu3C4 LuAl2

计算时间

2018-07-17 04:16:57

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: agm002201780).

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 agm002201780
data_agm002201780
_cell_length_a     3.47704
_cell_length_b     3.47704
_cell_length_c     21.61705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.33230
_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
  C1 C 0.66667 0.33333 0.57051 1.00000
  C2 C 0.33333 0.66667 0.07047 1.00000
  C3 C 0.66667 0.33333 0.92947 1.00000
  C4 C 0.33333 0.66667 0.42951 1.00000
  Lu1 Lu 0.33333 0.66667 0.62533 1.00000
  Lu2 Lu 0.66667 0.33333 0.12531 1.00000
  Lu3 Lu 0.66667 0.33333 0.37468 1.00000
  Lu4 Lu 0.33333 0.66667 0.87463 1.00000
  Lu5 Lu 0.00000 0.00000 0.50001 1.00000
  Lu6 Lu 0.00000 0.00000 0.99997 1.00000
  Al1 Al 0.00000 0.00000 0.24999 1.00000
  Al2 Al 0.00000 0.00000 0.74998 1.00000
获取直接链接