TaCr5

Alexandria ALEX

Alex-ID: agm044112894 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

TaCr5

Alex-ID

agm044112894

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

322.38

Å³

晶胞参数 a

4.8875

晶胞参数 b

4.8875

晶胞参数 c

15.5834

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

TaCr5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.2521

eV/atom

形成能

0.1873

eV/atom

校正后总能量

-235.3834

原始总能量

-235.3833

电子结构

间接带隙

0.0000

直接带隙

0.0157

费米能级态密度

25.3362

总磁矩

5.8984

μB

其他信息

原型 ID

AB5_1805_spg194

分解产物

TaCr2 Cr

计算时间

2024-10-22 06:01:38.701959

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: agm044112894).

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 agm044112894
data_agm044112894
_cell_length_a     4.88750
_cell_length_b     4.88750
_cell_length_c     15.58337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.37823
_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 0.33333 0.66667 0.53320 1.00000
  Ta2 Ta 0.66667 0.33333 0.03320 1.00000
  Ta3 Ta 0.66667 0.33333 0.46680 1.00000
  Ta4 Ta 0.33333 0.66667 0.96680 1.00000
  Cr1 Cr 0.33333 0.66667 0.75000 1.00000
  Cr2 Cr 0.66667 0.33333 0.25000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.00000 0.25000 1.00000
  Cr6 Cr 0.00000 0.00000 0.75000 1.00000
  Cr7 Cr 0.33333 0.66667 0.25000 1.00000
  Cr8 Cr 0.66667 0.33333 0.75000 1.00000
  Cr9 Cr 0.16875 0.33750 0.12548 1.00000
  Cr10 Cr 0.66250 0.83125 0.12548 1.00000
  Cr11 Cr 0.16875 0.83125 0.12548 1.00000
  Cr12 Cr 0.83125 0.66250 0.62548 1.00000
  Cr13 Cr 0.33750 0.16875 0.62548 1.00000
  Cr14 Cr 0.83125 0.16875 0.62548 1.00000
  Cr15 Cr 0.33750 0.16875 0.87452 1.00000
  Cr16 Cr 0.83125 0.66250 0.87452 1.00000
  Cr17 Cr 0.83125 0.16875 0.87452 1.00000
  Cr18 Cr 0.66250 0.83125 0.37452 1.00000
  Cr19 Cr 0.16875 0.33750 0.37452 1.00000
  Cr20 Cr 0.16875 0.83125 0.37452 1.00000

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