Ta4Re3Os

Alexandria ALEX

Alex-ID: agm005997010 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Ta4Re3Os

Alex-ID

agm005997010

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

130.71

Å³

晶胞参数 a

3.2019

晶胞参数 b

4.5188

晶胞参数 c

9.0337

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

Ta4Re3Os

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-0.3987

eV/atom

校正后总能量

-99.1745

原始总能量

-99.1745

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.2347

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_37_spg47

分解产物

Ta6Re5Os Ta3Os2 Ta3Os4

计算时间

2023-10-06 19:23:32.852859

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: agm005997010).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005997010
data_agm005997010
_cell_length_a     3.20189
_cell_length_b     4.51880
_cell_length_c     9.03368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.70553
_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
  Re1 Re 0.50000 0.00000 0.24784 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.75216 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.74734 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.00000 0.50000 0.25266 1.00000

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