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RbMgTa

Alexandria ALEX

Alex-ID: agm003100742 · 空间群: P2_1/m (#11)

基础信息

化学式
RbMgTa
Alex-ID
agm003100742
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
198.58
ų
晶胞参数 a
3.5778
Å
晶胞参数 b
3.5785
Å
晶胞参数 c
16.2627
Å
α 角
78.18
°
β 角
77.29
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
RbMgTa
Mg
2.00 · 33.3%
Rb
2.00 · 33.3%
Ta
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4211
eV/atom
形成能
0.4211
eV/atom
校正后总能量
-26.3031
eV
原始总能量
-26.3031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0444
eV
费米能级态密度
4.4411
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_185_spg129

分解产物

Rb Mg Ta

计算时间

2016-03-01 11:46:42

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: agm003100742).

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 agm003100742
data_agm003100742
_cell_length_a     3.57779
_cell_length_b     3.57853
_cell_length_c     16.26267
_cell_angle_alpha  78.17584
_cell_angle_beta   77.29047
_cell_angle_gamma  90.00615
_cell_volume       198.58041
_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
  Mg1 Mg 0.86681 0.83042 0.66735 1.00000
  Mg2 Mg 0.06231 0.04893 0.97181 1.00000
  Rb1 Rb 0.56810 0.52072 0.46452 1.00000
  Rb2 Rb 0.35930 0.36185 0.17481 1.00000
  Ta1 Ta 0.25158 0.22486 0.78237 1.00000
  Ta2 Ta 0.67694 0.65513 0.85688 1.00000
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