YZrNb2(Cr8Ru3)2

Alexandria ALEX

Alex-ID: agm010473205 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

YZrNb2(Cr8Ru3)2

Alex-ID

agm010473205

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

360.58

Å³

晶胞参数 a

6.6107

晶胞参数 b

6.6107

晶胞参数 c

12.3386

α 角

92.66

β 角

92.66

γ 角

42.03

组成

元素组成（原子分数）

组成信息

化学式

YZrNb2(Cr8Ru3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1408

eV/atom

形成能

0.0082

eV/atom

校正后总能量

-244.5675

原始总能量

-244.5675

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

24.5352

总磁矩

0.0814

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

YZr3Ru4 Nb3Ru5 YRu2 Cr

计算时间

2024-07-08 20:00:58.122426

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: agm010473205).

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 agm010473205
data_agm010473205
_cell_length_a     6.61073
_cell_length_b     6.61073
_cell_length_c     12.33858
_cell_angle_alpha  92.65957
_cell_angle_beta   92.65957
_cell_angle_gamma  42.03144
_cell_volume       360.58017
_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
  Y1 Y 0.49965 0.49965 0.49954 1.00000
  Zr1 Zr 0.99966 0.99966 0.99984 1.00000
  Nb1 Nb 0.68148 0.68148 0.68231 1.00000
  Nb2 Nb 0.17887 0.17887 0.17812 1.00000
  Cr1 Cr 0.61443 0.61443 0.89048 1.00000
  Cr2 Cr 0.11427 0.11427 0.38767 1.00000
  Cr3 Cr 0.88851 0.88851 0.61554 1.00000
  Cr4 Cr 0.38969 0.38969 0.11294 1.00000
  Cr5 Cr 0.09310 0.09310 0.59397 1.00000
  Cr6 Cr 0.58757 0.58757 0.08657 1.00000
  Cr7 Cr 0.40329 0.40329 0.90421 1.00000
  Cr8 Cr 0.89833 0.89833 0.39754 1.00000
  Cr9 Cr 0.74445 0.25174 0.75405 1.00000
  Cr10 Cr 0.24400 0.75099 0.25097 1.00000
  Cr11 Cr 0.25174 0.74445 0.75405 1.00000
  Cr12 Cr 0.75099 0.24400 0.25097 1.00000
  Cr13 Cr 0.50599 0.99893 0.49778 1.00000
  Cr14 Cr 0.00596 0.49866 0.99780 1.00000
  Cr15 Cr 0.99893 0.50599 0.49778 1.00000
  Cr16 Cr 0.49866 0.00596 0.99780 1.00000
  Ru1 Ru 0.31755 0.31755 0.67840 1.00000
  Ru2 Ru 0.81706 0.81706 0.17601 1.00000
  Ru3 Ru 0.17748 0.17748 0.81828 1.00000
  Ru4 Ru 0.67698 0.67698 0.31626 1.00000
  Ru5 Ru 0.83220 0.83220 0.83304 1.00000
  Ru6 Ru 0.32916 0.32916 0.32806 1.00000

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