La16Mg3GaRh4

Alexandria ALEX

Alex-ID: agm020888564 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

La16Mg3GaRh4

Alex-ID

agm020888564

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

732.88

Å³

晶胞参数 a

10.1163

晶胞参数 b

10.1163

晶胞参数 c

10.1163

α 角

60.05

β 角

60.05

γ 角

60.05

组成

元素组成（原子分数）

组成信息

化学式

La16Mg3GaRh4

16.00 · 66.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0074

eV/atom

形成能

-0.3968

eV/atom

校正后总能量

-125.5823

原始总能量

-125.5823

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.8230

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

La4MgRh LaMgGa La2Ga La23Mg4Rh7

计算时间

2024-10-16 06:32:47.154577

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: agm020888564).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020888564
data_agm020888564
_cell_length_a     10.11632
_cell_length_b     10.11632
_cell_length_c     10.11632
_cell_angle_alpha  60.04912
_cell_angle_beta   60.04912
_cell_angle_gamma  60.04912
_cell_volume       732.88443
_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 0.56144 0.93307 0.56144 1.00000
  La2 La 0.93307 0.56144 0.56144 1.00000
  La3 La 0.56144 0.56144 0.93307 1.00000
  La4 La 0.93812 0.56151 0.93812 1.00000
  La5 La 0.56151 0.93812 0.93812 1.00000
  La6 La 0.93812 0.93812 0.56151 1.00000
  La7 La 0.18838 0.81103 0.18838 1.00000
  La8 La 0.81103 0.18838 0.18838 1.00000
  La9 La 0.18838 0.18838 0.81103 1.00000
  La10 La 0.80630 0.19404 0.80630 1.00000
  La11 La 0.19404 0.80630 0.80630 1.00000
  La12 La 0.80630 0.80630 0.19404 1.00000
  La13 La 0.34700 0.34700 0.34700 1.00000
  La14 La 0.34834 0.34834 0.95745 1.00000
  La15 La 0.95745 0.34834 0.34834 1.00000
  La16 La 0.34834 0.95745 0.34834 1.00000
  Mg1 Mg 0.57883 0.57883 0.27021 1.00000
  Mg2 Mg 0.27021 0.57883 0.57883 1.00000
  Mg3 Mg 0.57883 0.27021 0.57883 1.00000
  Ga1 Ga 0.58291 0.58291 0.58291 1.00000
  Rh1 Rh 0.14109 0.14109 0.14109 1.00000
  Rh2 Rh 0.14172 0.14172 0.57543 1.00000
  Rh3 Rh 0.57543 0.14172 0.14172 1.00000
  Rh4 Rh 0.14172 0.57543 0.14172 1.00000

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