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TiTcBTeRh

Alexandria ALEX

Alex-ID: agm002026558 · 空间群: Cm (#8)

基础信息

化学式
TiTcBTeRh
Alex-ID
agm002026558
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
148.27
ų
晶胞参数 a
6.8165
Å
晶胞参数 b
3.1281
Å
晶胞参数 c
8.6229
Å
α 角
90.00
°
β 角
126.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiTcBTeRh
Te
2.00 · 20.0%
B
2.00 · 20.0%
Rh
2.00 · 20.0%
Tc
2.00 · 20.0%
Ti
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3128
eV/atom
形成能
-0.3184
eV/atom
校正后总能量
-74.0471
eV
原始总能量
-74.0471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0333
eV
费米能级态密度
8.6320
总磁矩
-0.0001
μB

其他信息

原型 ID

ABCDE_10_spg8

分解产物

TiTe2 Tc3Rh Ti3Rh5 TiB2 Te2Rh

计算时间

2021-11-11 09:52:13

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: agm002026558).

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 agm002026558
data_agm002026558
_cell_length_a     6.81646
_cell_length_b     3.12814
_cell_length_c     8.62292
_cell_angle_alpha  90.00000
_cell_angle_beta   126.25381
_cell_angle_gamma  90.00000
_cell_volume       148.26965
_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
  Te1 Te 0.71241 0.00000 0.86894 1.00000
  Te2 Te 0.71245 0.50000 0.36895 1.00000
  B1 B 0.22784 0.00000 0.94024 1.00000
  B2 B 0.22783 0.50000 0.44028 1.00000
  Rh1 Rh 0.96158 0.00000 0.24993 1.00000
  Rh2 Rh 0.96159 0.50000 0.74996 1.00000
  Tc1 Tc 0.47405 0.00000 0.47737 1.00000
  Tc2 Tc 0.47406 0.50000 0.97738 1.00000
  Ti1 Ti 0.21221 0.00000 0.65084 1.00000
  Ti2 Ti 0.21226 0.50000 0.15089 1.00000
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