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TmTi3(VN3)2

Alexandria ALEX

Alex-ID: agm034985504 · 空间群: C2/m (#12)

基础信息

化学式
TmTi3(VN3)2
Alex-ID
agm034985504
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
121.21
ų
晶胞参数 a
6.8441
Å
晶胞参数 b
6.8441
Å
晶胞参数 c
6.1361
Å
α 角
76.08
°
β 角
76.08
°
γ 角
25.80
°

组成

元素组成(原子分数)
组成信息
化学式
TmTi3(VN3)2
Tm
1.00 · 8.3%
Ti
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1249
eV/atom
形成能
-1.6134
eV/atom
校正后总能量
-113.4686
eV
原始总能量
-113.4686
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
4.5987
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

TiN TmN VN

计算时间

2024-10-22 15:49:59.001746

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: agm034985504).

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 agm034985504
data_agm034985504
_cell_length_a     6.84408
_cell_length_b     6.84408
_cell_length_c     6.13612
_cell_angle_alpha  76.07597
_cell_angle_beta   76.07597
_cell_angle_gamma  25.79718
_cell_volume       121.21228
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.17255 0.17255 0.67960 1.00000
  Ti3 Ti 0.82745 0.82745 0.32040 1.00000
  V1 V 0.17678 0.17678 0.13599 1.00000
  V2 V 0.82322 0.82322 0.86401 1.00000
  N1 N 0.67498 0.67498 0.41171 1.00000
  N2 N 0.33497 0.33497 0.08153 1.00000
  N3 N 0.32502 0.32502 0.58829 1.00000
  N4 N 0.99871 0.99871 0.77104 1.00000
  N5 N 0.00129 0.00129 0.22896 1.00000
  N6 N 0.66503 0.66503 0.91847 1.00000
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