Tl3HgRh

Alexandria ALEX

Alex-ID: agm003136263 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Tl3HgRh

Alex-ID

agm003136263

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

518.10

Å³

晶胞参数 a

21.2282

晶胞参数 b

7.0674

晶胞参数 c

8.3554

α 角

90.00

β 角

155.59

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tl3HgRh

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0579

eV/atom

形成能

0.0472

eV/atom

校正后总能量

-58.3002

原始总能量

-58.3002

电子结构

间接带隙

0.0000

直接带隙

0.0172

费米能级态密度

10.8144

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_390_spg14

分解产物

Tl3HgRh

计算时间

2016-06-06 00:17:43

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: agm003136263).

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 agm003136263
data_agm003136263
_cell_length_a     21.22824
_cell_length_b     7.06742
_cell_length_c     8.35537
_cell_angle_alpha  90.00000
_cell_angle_beta   155.58708
_cell_angle_gamma  90.00000
_cell_volume       518.10376
_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
  Tl1 Tl 0.27205 0.83757 0.86988 1.00000
  Tl2 Tl 0.72795 0.16243 0.13012 1.00000
  Tl3 Tl 0.22795 0.33757 0.63012 1.00000
  Tl4 Tl 0.77205 0.66243 0.36988 1.00000
  Tl5 Tl 0.39626 0.50683 0.42425 1.00000
  Tl6 Tl 0.60374 0.49317 0.57575 1.00000
  Tl7 Tl 0.10374 0.00683 0.07575 1.00000
  Tl8 Tl 0.89626 0.99317 0.92425 1.00000
  Tl9 Tl 0.41599 0.99728 0.59775 1.00000
  Tl10 Tl 0.58401 0.00272 0.40225 1.00000
  Tl11 Tl 0.08401 0.49728 0.90225 1.00000
  Tl12 Tl 0.91599 0.50272 0.09775 1.00000
  Rh1 Rh 0.56879 0.81841 0.69211 1.00000
  Rh2 Rh 0.43121 0.18159 0.30789 1.00000
  Rh3 Rh 0.93121 0.31841 0.80789 1.00000
  Rh4 Rh 0.06879 0.68159 0.19211 1.00000
  Hg1 Hg 0.11323 0.16503 0.71513 1.00000
  Hg2 Hg 0.88677 0.83497 0.28487 1.00000
  Hg3 Hg 0.38677 0.66503 0.78487 1.00000
  Hg4 Hg 0.61323 0.33497 0.21513 1.00000

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