Y3ReB7

Alexandria ALEX

Alex-ID: agm005256487 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Y3ReB7

Alex-ID

agm005256487

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

279.36

Å³

晶胞参数 a

7.7825

晶胞参数 b

7.7825

晶胞参数 c

10.1154

α 角

90.00

β 角

90.00

γ 角

152.87

组成

元素组成（原子分数）

组成信息

化学式

Y3ReB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2778

eV/atom

形成能

-0.3292

eV/atom

校正后总能量

-164.4002

原始总能量

-164.4002

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.6581

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C7_98_spg63

分解产物

Y3ReB7

计算时间

2023-05-08 20:21:56.127143

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: agm005256487).

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 agm005256487
data_agm005256487
_cell_length_a     7.78248
_cell_length_b     7.78248
_cell_length_c     10.11544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.87200
_cell_volume       279.36165
_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 0.16460 0.83540 0.05567 1.00000
  Y2 Y 0.02924 0.97076 0.75000 1.00000
  Y3 Y 0.83540 0.16460 0.94433 1.00000
  Y4 Y 0.97076 0.02924 0.25000 1.00000
  Y5 Y 0.16460 0.83540 0.44433 1.00000
  Y6 Y 0.83540 0.16460 0.55567 1.00000
  Re1 Re 0.77436 0.22564 0.25000 1.00000
  Re2 Re 0.22564 0.77436 0.75000 1.00000
  B1 B 0.44785 0.55215 0.05530 1.00000
  B2 B 0.44811 0.55189 0.88570 1.00000
  B3 B 0.61820 0.38180 0.25000 1.00000
  B4 B 0.34236 0.65764 0.33958 1.00000
  B5 B 0.38180 0.61820 0.75000 1.00000
  B6 B 0.55189 0.44811 0.38570 1.00000
  B7 B 0.65764 0.34236 0.83958 1.00000
  B8 B 0.55215 0.44785 0.55530 1.00000
  B9 B 0.65764 0.34236 0.66042 1.00000
  B10 B 0.55215 0.44785 0.94470 1.00000
  B11 B 0.55189 0.44811 0.11430 1.00000
  B12 B 0.34236 0.65764 0.16042 1.00000
  B13 B 0.44811 0.55189 0.61430 1.00000
  B14 B 0.44785 0.55215 0.44470 1.00000

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