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ScTaV

Alexandria ALEX

Alex-ID: agm002017652 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ScTaV
Alex-ID
agm002017652
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
220.61
ų
晶胞参数 a
5.5109
Å
晶胞参数 b
5.5332
Å
晶胞参数 c
8.6948
Å
α 角
90.00
°
β 角
123.68
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScTaV
Sc
4.00 · 33.3%
Ta
4.00 · 33.3%
V
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2504
eV/atom
形成能
0.1936
eV/atom
校正后总能量
-106.8881
eV
原始总能量
-106.8881
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
12.0411
总磁矩
-0.0010
μB

其他信息

原型 ID

ABC_6394_spg12

分解产物

TaV2 Sc Ta

计算时间

2021-11-13 05:23:23.379066

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: agm002017652).

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 agm002017652
data_agm002017652
_cell_length_a     5.51089
_cell_length_b     5.53322
_cell_length_c     8.69480
_cell_angle_alpha  90.00000
_cell_angle_beta   123.68499
_cell_angle_gamma  90.00000
_cell_volume       220.61481
_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
  Sc1 Sc 0.43719 0.00000 0.81550 1.00000
  Sc2 Sc 0.56281 0.00000 0.18450 1.00000
  Sc3 Sc 0.43719 0.50000 0.31550 1.00000
  Sc4 Sc 0.56281 0.50000 0.68450 1.00000
  Ta1 Ta 0.19106 0.00000 0.33117 1.00000
  Ta2 Ta 0.80894 0.00000 0.66883 1.00000
  Ta3 Ta 0.19106 0.50000 0.83117 1.00000
  Ta4 Ta 0.80894 0.50000 0.16883 1.00000
  V1 V 0.00000 0.75974 0.00000 1.00000
  V2 V 0.00000 0.24026 0.00000 1.00000
  V3 V 0.00000 0.25974 0.50000 1.00000
  V4 V 0.00000 0.74026 0.50000 1.00000
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