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Ta4V3Rh

Alexandria ALEX

Alex-ID: agm006073372 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ta4V3Rh
Alex-ID
agm006073372
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
253.37
ų
晶胞参数 a
4.4653
Å
晶胞参数 b
6.3536
Å
晶胞参数 c
8.9307
Å
α 角
90.00
°
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
Ta4V3Rh
V
6.00 · 37.5%
Rh
2.00 · 12.5%
Ta
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0609
eV/atom
形成能
-0.1637
eV/atom
校正后总能量
-166.8550
eV
原始总能量
-166.8550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
21.4419
总磁矩
0.0014
μB

其他信息

原型 ID

AB3C4_767_spg123

分解产物

TaV2 Ta3Rh Ta2V3Rh

计算时间

2023-10-07 16:04:41.533782

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: agm006073372).

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 agm006073372
data_agm006073372
_cell_length_a     4.46533
_cell_length_b     6.35355
_cell_length_c     8.93068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.36949
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.49999 0.00000 0.75000 1.00000
  V4 V 0.50001 0.00000 0.25000 1.00000
  V5 V 0.49997 0.50000 0.75000 1.00000
  V6 V 0.50003 0.50000 0.25000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.75382 0.00000 1.00000
  Ta2 Ta 0.50000 0.75382 0.50000 1.00000
  Ta3 Ta 0.50000 0.24618 0.00000 1.00000
  Ta4 Ta 0.50000 0.24618 0.50000 1.00000
  Ta5 Ta 0.99995 0.75381 0.75000 1.00000
  Ta6 Ta 0.00005 0.75381 0.25000 1.00000
  Ta7 Ta 0.00005 0.24619 0.25000 1.00000
  Ta8 Ta 0.99995 0.24619 0.75000 1.00000
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