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La6GaNi3

Alexandria ALEX

Alex-ID: agm005990101 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
La6GaNi3
Alex-ID
agm005990101
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
552.67
ų
晶胞参数 a
4.3277
Å
晶胞参数 b
10.8281
Å
晶胞参数 c
12.6312
Å
α 角
110.98
°
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
La6GaNi3
La
12.00 · 60.0%
Ga
2.00 · 10.0%
Ni
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
-0.2549
eV/atom
校正后总能量
-104.9889
eV
原始总能量
-104.9889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
23.5009
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_1186_spg11

分解产物

La2Ga La3Ni4 La

计算时间

2023-09-19 00:14:15

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: agm005990101).

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 agm005990101
data_agm005990101
_cell_length_a     4.32774
_cell_length_b     10.82812
_cell_length_c     12.63117
_cell_angle_alpha  110.98046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.66979
_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 0.50354 0.62095 1.00000
  La2 La 0.25000 0.49646 0.37905 1.00000
  La3 La 0.75000 0.84904 0.10363 1.00000
  La4 La 0.25000 0.15096 0.89637 1.00000
  La5 La 0.75000 0.42084 0.07855 1.00000
  La6 La 0.25000 0.57916 0.92145 1.00000
  La7 La 0.75000 0.71937 0.30678 1.00000
  La8 La 0.25000 0.28063 0.69322 1.00000
  La9 La 0.75000 0.12892 0.43390 1.00000
  La10 La 0.25000 0.87108 0.56610 1.00000
  La11 La 0.75000 0.84781 0.81139 1.00000
  La12 La 0.25000 0.15219 0.18861 1.00000
  Ga1 Ga 0.75000 0.07857 0.69954 1.00000
  Ga2 Ga 0.25000 0.92143 0.30046 1.00000
  Ni1 Ni 0.75000 0.35815 0.85008 1.00000
  Ni2 Ni 0.25000 0.64185 0.14992 1.00000
  Ni3 Ni 0.75000 0.68057 0.52439 1.00000
  Ni4 Ni 0.25000 0.31943 0.47561 1.00000
  Ni5 Ni 0.75000 0.07831 0.02708 1.00000
  Ni6 Ni 0.25000 0.92169 0.97292 1.00000
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