导航

HEAS Data Platform · 材料科学计算数据库

LaCr2C3

Alexandria ALEX

Alex-ID: agm005689940 · 空间群: Cmcm (#63)

基础信息

化学式
LaCr2C3
Alex-ID
agm005689940
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
160.59
ų
晶胞参数 a
4.9506
Å
晶胞参数 b
6.5708
Å
晶胞参数 c
5.9302
Å
α 角
123.64
°
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
LaCr2C3
La
2.00 · 16.7%
Cr
4.00 · 33.3%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1700
eV/atom
形成能
0.0209
eV/atom
校正后总能量
-103.4412
eV
原始总能量
-103.4412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
9.6413
总磁矩
1.1716
μB

其他信息

原型 ID

AB2C3_2211_spg63

分解产物

Cr3C2 La2Cr2C3 LaC2

计算时间

2023-08-07 08:46:30.821174

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: agm005689940).

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 agm005689940
data_agm005689940
_cell_length_a     4.95060
_cell_length_b     6.57075
_cell_length_c     5.93018
_cell_angle_alpha  123.64253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.59443
_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
  La1 La 0.75000 0.29295 0.58590 1.00000
  La2 La 0.25000 0.70705 0.41410 1.00000
  Cr1 Cr 0.50000 0.18922 0.00000 1.00000
  Cr2 Cr 0.50000 0.81078 1.00000 1.00000
  Cr3 Cr 0.00000 0.81078 1.00000 1.00000
  Cr4 Cr 0.00000 0.18922 0.00000 1.00000
  C1 C 0.25000 0.53236 0.84570 1.00000
  C2 C 0.75000 0.46764 0.15430 1.00000
  C3 C 0.75000 0.68666 0.15430 1.00000
  C4 C 0.25000 0.31334 0.84570 1.00000
  C5 C 0.25000 0.08660 0.17320 1.00000
  C6 C 0.75000 0.91340 0.82680 1.00000
获取直接链接