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Tm3TcBr3

Alexandria ALEX

Alex-ID: agm047401172 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Tm3TcBr3
Alex-ID
agm047401172
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
438.91
ų
晶胞参数 a
3.8919
Å
晶胞参数 b
8.5890
Å
晶胞参数 c
13.7504
Å
α 角
72.73
°
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
Tm3TcBr3
Tm
6.00 · 42.9%
Tc
2.00 · 14.3%
Br
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0234
eV/atom
形成能
-1.1240
eV/atom
校正后总能量
-73.3347
eV
原始总能量
-73.3346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1742
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C3_714_spg11

分解产物

Tm3Tc TmTc2 TmBr3

计算时间

2024-10-26 11:14:28.071651

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: agm047401172).

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 agm047401172
data_agm047401172
_cell_length_a     3.89187
_cell_length_b     8.58899
_cell_length_c     13.75043
_cell_angle_alpha  72.72793
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.91173
_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 0.75000 0.77491 0.38040 1.00000
  Tm2 Tm 0.25000 0.22509 0.61960 1.00000
  Tm3 Tm 0.75000 0.33670 0.38125 1.00000
  Tm4 Tm 0.25000 0.66330 0.61875 1.00000
  Tm5 Tm 0.75000 0.36293 0.79152 1.00000
  Tm6 Tm 0.25000 0.63707 0.20848 1.00000
  Tc1 Tc 0.75000 0.46590 0.57325 1.00000
  Tc2 Tc 0.25000 0.53410 0.42675 1.00000
  Br1 Br 0.75000 0.93608 0.63664 1.00000
  Br2 Br 0.25000 0.06392 0.36336 1.00000
  Br3 Br 0.75000 0.43741 0.14910 1.00000
  Br4 Br 0.25000 0.56259 0.85090 1.00000
  Br5 Br 0.75000 0.89305 0.14844 1.00000
  Br6 Br 0.25000 0.10695 0.85156 1.00000
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