Y3CuRh2

Alexandria ALEX

Alex-ID: agm017802043 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Y3CuRh2

Alex-ID

agm017802043

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

495.65

Å³

晶胞参数 a

5.9901

晶胞参数 b

14.6483

晶胞参数 c

6.9220

α 角

90.00

β 角

125.31

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y3CuRh2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0236

eV/atom

形成能

-0.6369

eV/atom

校正后总能量

-168.2940

原始总能量

-168.2940

电子结构

间接带隙

0.0000

直接带隙

0.0355

费米能级态密度

14.6910

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_251_spg43

分解产物

Y2CuRh YRh

计算时间

2025-04-13 21:48:25

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: agm017802043).

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 agm017802043
data_agm017802043
_cell_length_a     5.99012
_cell_length_b     14.64835
_cell_length_c     6.92203
_cell_angle_alpha  90.00000
_cell_angle_beta   125.30923
_cell_angle_gamma  90.00000
_cell_volume       495.64650
_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 0.74887 0.41509 0.12159 1.00000
  Y2 Y 0.74887 0.08491 0.62159 1.00000
  Y3 Y 0.74841 0.08490 0.12670 1.00000
  Y4 Y 0.74841 0.41510 0.62670 1.00000
  Y5 Y 0.75126 0.75004 0.12568 1.00000
  Y6 Y 0.75126 0.74996 0.62568 1.00000
  Y7 Y 0.24874 0.25004 0.37432 1.00000
  Y8 Y 0.24874 0.24996 0.87432 1.00000
  Y9 Y 0.25159 0.58490 0.37330 1.00000
  Y10 Y 0.25159 0.91510 0.87330 1.00000
  Y11 Y 0.25113 0.91509 0.37841 1.00000
  Y12 Y 0.25113 0.58491 0.87841 1.00000
  Cu1 Cu 0.75986 0.91999 0.87944 1.00000
  Cu2 Cu 0.75986 0.58001 0.37944 1.00000
  Cu3 Cu 0.24014 0.41999 0.62056 1.00000
  Cu4 Cu 0.24014 0.08001 0.12056 1.00000
  Rh1 Rh 0.74740 0.25012 0.87355 1.00000
  Rh2 Rh 0.74740 0.24988 0.37355 1.00000
  Rh3 Rh 0.74857 0.58314 0.87469 1.00000
  Rh4 Rh 0.74857 0.91686 0.37469 1.00000
  Rh5 Rh 0.25143 0.08314 0.62531 1.00000
  Rh6 Rh 0.25143 0.41686 0.12531 1.00000
  Rh7 Rh 0.25260 0.75012 0.62645 1.00000
  Rh8 Rh 0.25260 0.74988 0.12645 1.00000

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