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Lu3AuC

Alexandria ALEX

Alex-ID: agm083528136 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Lu3AuC
Alex-ID
agm083528136
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
418.53
ų
晶胞参数 a
6.5992
Å
晶胞参数 b
6.7985
Å
晶胞参数 c
9.3287
Å
α 角
90.00
°
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
Lu3AuC
Lu
12.00 · 60.0%
Au
4.00 · 20.0%
C
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6019
eV/atom
校正后总能量
-116.2944
eV
原始总能量
-116.2944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0262
eV
费米能级态密度
16.5420
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

Lu3AuC

计算时间

2025-02-23 04:01:08

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: agm083528136).

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 agm083528136
data_agm083528136
_cell_length_a     6.59923
_cell_length_b     6.79853
_cell_length_c     9.32873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.53383
_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
  Lu1 Lu 0.70974 0.21363 0.45656 1.00000
  Lu2 Lu 0.29026 0.78637 0.54344 1.00000
  Lu3 Lu 0.20974 0.28637 0.54344 1.00000
  Lu4 Lu 0.79026 0.71363 0.45656 1.00000
  Lu5 Lu 0.79026 0.71363 0.04344 1.00000
  Lu6 Lu 0.20974 0.28637 0.95656 1.00000
  Lu7 Lu 0.29026 0.78637 0.95656 1.00000
  Lu8 Lu 0.70974 0.21363 0.04344 1.00000
  Lu9 Lu 0.58419 0.48540 0.75000 1.00000
  Lu10 Lu 0.41581 0.51460 0.25000 1.00000
  Lu11 Lu 0.08419 0.01460 0.25000 1.00000
  Lu12 Lu 0.91581 0.98540 0.75000 1.00000
  Au1 Au 0.51631 0.95100 0.25000 1.00000
  Au2 Au 0.48369 0.04900 0.75000 1.00000
  Au3 Au 0.01631 0.54900 0.75000 1.00000
  Au4 Au 0.98369 0.45100 0.25000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
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