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Ti4ReMo

Alexandria ALEX

Alex-ID: agm005750427 · 空间群: C2/m (#12)

基础信息

化学式
Ti4ReMo
Alex-ID
agm005750427
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
205.00
ų
晶胞参数 a
4.9419
Å
晶胞参数 b
6.8165
Å
晶胞参数 c
7.8427
Å
α 角
115.76
°
β 角
117.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4ReMo
Ti
8.00 · 66.7%
Re
2.00 · 16.7%
Mo
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3561
eV/atom
形成能
0.1416
eV/atom
校正后总能量
-108.0181
eV
原始总能量
-108.0181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
12.6562
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1108_spg12

分解产物

Ti2Mo3 Ti3Mo2 Ti3Re

计算时间

2023-07-31 14:35:24.206306

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: agm005750427).

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 agm005750427
data_agm005750427
_cell_length_a     4.94192
_cell_length_b     6.81652
_cell_length_c     7.84275
_cell_angle_alpha  115.75827
_cell_angle_beta   117.20771
_cell_angle_gamma  89.99998
_cell_volume       205.00268
_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
  Ti1 Ti 0.85000 0.32597 0.65194 1.00000
  Ti2 Ti 0.69660 0.35191 0.28669 1.00000
  Ti3 Ti 1.00000 0.19112 0.00000 1.00000
  Ti4 Ti 0.30340 0.06522 0.71331 1.00000
  Ti5 Ti 0.15000 0.67403 0.34806 1.00000
  Ti6 Ti 0.30340 0.64809 0.71331 1.00000
  Ti7 Ti 0.00000 0.80888 1.00000 1.00000
  Ti8 Ti 0.69660 0.93478 0.28669 1.00000
  Re1 Re 0.22281 0.20637 0.41274 1.00000
  Re2 Re 0.77719 0.79363 0.58726 1.00000
  Mo1 Mo 0.65368 0.45425 0.90849 1.00000
  Mo2 Mo 0.34632 0.54575 0.09151 1.00000
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