TmMg2TiRh4

Alexandria ALEX

Alex-ID: agm034954623 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

TmMg2TiRh4

Alex-ID

agm034954623

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

128.34

Å³

晶胞参数 a

7.7871

晶胞参数 b

7.7871

晶胞参数 c

7.7871

α 角

33.53

β 角

33.53

γ 角

33.53

组成

元素组成（原子分数）

组成信息

化学式

TmMg2TiRh4

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0328

eV/atom

形成能

-0.7592

eV/atom

校正后总能量

-51.0351

原始总能量

-51.0351

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.7932

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Mg2TiRh3 Tm4MgRh5 MgTiRh2

计算时间

2025-01-04 12:19:18

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: agm034954623).

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 agm034954623
data_agm034954623
_cell_length_a     7.78714
_cell_length_b     7.78714
_cell_length_c     7.78714
_cell_angle_alpha  33.53133
_cell_angle_beta   33.53133
_cell_angle_gamma  33.53133
_cell_volume       128.33777
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.24866 0.24866 0.24866 1.00000
  Mg2 Mg 0.75134 0.75134 0.75134 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.61933 0.61933 0.61933 1.00000
  Rh2 Rh 0.12925 0.12925 0.12925 1.00000
  Rh3 Rh 0.87075 0.87075 0.87075 1.00000
  Rh4 Rh 0.38067 0.38067 0.38067 1.00000

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