TiReMo3

Alexandria ALEX

Alex-ID: agm005773604 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

TiReMo3

Alex-ID

agm005773604

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

343.05

Å³

晶胞参数 a

5.0666

晶胞参数 b

6.2872

晶胞参数 c

10.7691

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TiReMo3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.5673

eV/atom

形成能

0.3590

eV/atom

校正后总能量

-204.1656

原始总能量

-204.1656

电子结构

间接带隙

0.0000

直接带隙

0.0117

费米能级态密度

19.6708

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6228_spg74

分解产物

Ti2Re3Mo TiRe2Mo TiMo7

计算时间

2023-07-06 03:50:16.597293

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: agm005773604).

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 agm005773604
data_agm005773604
_cell_length_a     5.06664
_cell_length_b     6.28723
_cell_length_c     10.76913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.05195
_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 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00058 0.60566 0.75000 1.00000
  Re2 Re 0.49942 0.10566 0.25000 1.00000
  Re3 Re 0.99942 0.39434 0.25000 1.00000
  Re4 Re 0.50058 0.89434 0.75000 1.00000
  Mo1 Mo 0.99965 0.07760 0.10676 1.00000
  Mo2 Mo 0.50035 0.57760 0.60676 1.00000
  Mo3 Mo 0.50035 0.57760 0.89324 1.00000
  Mo4 Mo 0.00035 0.92240 0.60676 1.00000
  Mo5 Mo 0.00035 0.92240 0.89324 1.00000
  Mo6 Mo 0.49965 0.42240 0.39324 1.00000
  Mo7 Mo 0.49965 0.42240 0.10676 1.00000
  Mo8 Mo 0.99965 0.07760 0.39324 1.00000
  Mo9 Mo 0.25042 0.24994 0.75000 1.00000
  Mo10 Mo 0.24958 0.74994 0.25000 1.00000
  Mo11 Mo 0.74958 0.75006 0.25000 1.00000
  Mo12 Mo 0.75042 0.25006 0.75000 1.00000

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