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Ti10Sn4C3

Alexandria ALEX

Alex-ID: agm008298375 · 空间群: I4/mmm (#139)

基础信息

化学式
Ti10Sn4C3
Alex-ID
agm008298375
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
276.77
ų
晶胞参数 a
16.0081
Å
晶胞参数 b
16.0081
Å
晶胞参数 c
16.0081
Å
α 角
164.94
°
β 角
164.94
°
γ 角
21.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ti10Sn4C3
Ti
10.00 · 58.8%
Sn
4.00 · 23.5%
C
3.00 · 17.6%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
-0.5533
eV/atom
校正后总能量
-132.0390
eV
原始总能量
-132.0390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
14.0364
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C10_28_spg2

分解产物

Ti3SnC Ti10Sn6C Ti2SnC

计算时间

2024-05-27 07:07:41.128639

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: agm008298375).

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 agm008298375
data_agm008298375
_cell_length_a     16.00807
_cell_length_b     16.00807
_cell_length_c     16.00807
_cell_angle_alpha  164.94372
_cell_angle_beta   164.94372
_cell_angle_gamma  21.35497
_cell_volume       276.77139
_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 0.13621 0.63621 0.50000 1.00000
  Ti2 Ti 0.06846 0.06846 0.00000 1.00000
  Ti3 Ti 0.63621 0.13621 0.50000 1.00000
  Ti4 Ti 0.86379 0.36379 0.50000 1.00000
  Ti5 Ti 0.36379 0.86379 0.50000 1.00000
  Ti6 Ti 0.93154 0.93154 0.00000 1.00000
  Ti7 Ti 0.20427 0.20427 0.00000 1.00000
  Ti8 Ti 0.79573 0.79573 0.00000 1.00000
  Ti9 Ti 0.00000 0.50000 0.50000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.56857 0.56857 0.00000 1.00000
  Sn2 Sn 0.43143 0.43143 0.00000 1.00000
  Sn3 Sn 0.29606 0.29606 0.00000 1.00000
  Sn4 Sn 0.70394 0.70394 0.00000 1.00000
  C1 C 0.13745 0.13745 0.00000 1.00000
  C2 C 0.86255 0.86255 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
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