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Ta3MnRu2

Alexandria ALEX

Alex-ID: agm005708457 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ta3MnRu2
Alex-ID
agm005708457
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
186.08
ų
晶胞参数 a
4.3863
Å
晶胞参数 b
6.9423
Å
晶胞参数 c
6.4417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.56
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3MnRu2
Ta
6.00 · 50.0%
Mn
2.00 · 16.7%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
-0.2893
eV/atom
校正后总能量
-130.0295
eV
原始总能量
-130.0295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
10.3160
总磁矩
1.0119
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Ta6Mn5Ru TaRu

计算时间

2023-08-29 18:11:47.450516

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: agm005708457).

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 agm005708457
data_agm005708457
_cell_length_a     4.38634
_cell_length_b     6.94233
_cell_length_c     6.44169
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  71.55632
_cell_volume       186.08272
_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
  Ta1 Ta 0.82999 0.33972 0.76195 1.00000
  Ta2 Ta 0.50000 0.00000 0.24363 1.00000
  Ta3 Ta 0.17001 0.66028 0.23805 1.00000
  Ta4 Ta 0.82999 0.33972 0.23805 1.00000
  Ta5 Ta 0.17001 0.66028 0.76195 1.00000
  Ta6 Ta 0.50000 1.00000 0.75637 1.00000
  Mn1 Mn 0.33428 0.33104 0.00000 1.00000
  Mn2 Mn 0.66572 0.66896 1.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33410 0.33157 0.50000 1.00000
  Ru4 Ru 0.66590 0.66843 0.50000 1.00000
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