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Tm8TcC4

Alexandria ALEX

Alex-ID: agm097994397 · 空间群: P1 (#1)

基础信息

化学式
Tm8TcC4
Alex-ID
agm097994397
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
260.93
ų
晶胞参数 a
3.4357
Å
晶胞参数 b
9.4278
Å
晶胞参数 c
9.1414
Å
α 角
62.16
°
β 角
91.21
°
γ 角
94.60
°

组成

元素组成(原子分数)
组成信息
化学式
Tm8TcC4
Tm
8.00 · 61.5%
Tc
1.00 · 7.7%
C
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1880
eV/atom
形成能
-0.1546
eV/atom
校正后总能量
-85.0432
eV
原始总能量
-85.0432
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
10.1272
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1280_spg1

分解产物

Tm2TcC2 TmTc2 Tm2C

计算时间

2025-06-12 12:33:46

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: agm097994397).

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 agm097994397
data_agm097994397
_cell_length_a     3.43569
_cell_length_b     9.42779
_cell_length_c     9.14139
_cell_angle_alpha  62.15801
_cell_angle_beta   91.21226
_cell_angle_gamma  94.59729
_cell_volume       260.93470
_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 0.77114 0.37419 0.08582 1.00000
  Tm2 Tm 0.90272 0.73533 0.11316 1.00000
  Tm3 Tm 0.70458 0.63432 0.51899 1.00000
  Tm4 Tm 0.66373 0.05180 0.70541 1.00000
  Tm5 Tm 0.23468 0.98745 0.37736 1.00000
  Tm6 Tm 0.21962 0.38429 0.39680 1.00000
  Tm7 Tm 0.20962 0.30679 0.79189 1.00000
  Tm8 Tm 0.21599 0.70370 0.78963 1.00000
  Tc1 Tc 0.64940 0.03558 0.03769 1.00000
  C1 C 0.14676 0.01825 0.91828 1.00000
  C2 C 0.35573 0.55701 0.09311 1.00000
  C3 C 0.70735 0.35570 0.58173 1.00000
  C4 C 0.71868 0.85559 0.59014 1.00000
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