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Y6FeBr10

Alexandria ALEX

Alex-ID: agm023231237 · 空间群: P-1 (#2)

基础信息

化学式
Y6FeBr10
Alex-ID
agm023231237
元素数
3
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
555.32
ų
晶胞参数 a
7.3580
Å
晶胞参数 b
9.1086
Å
晶胞参数 c
9.1694
Å
α 角
107.46
°
β 角
96.53
°
γ 角
104.58
°

组成

元素组成(原子分数)
组成信息
化学式
Y6FeBr10
Y
6.00 · 35.3%
Fe
1.00 · 5.9%
Br
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-1.5200
eV/atom
校正后总能量
-89.8103
eV
原始总能量
-89.8103
eV

电子结构

间接带隙
0.0145
eV
直接带隙
0.0575
eV
费米能级态密度
5.1383
总磁矩
2.0633
μB

其他信息

原型 ID

AB6C10_7_spg2

分解产物

Y7FeBr12 Y2Fe2Br Y

计算时间

2025-01-22 12:25:50

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: agm023231237).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm023231237
data_agm023231237
_cell_length_a     7.35804
_cell_length_b     9.10862
_cell_length_c     9.16941
_cell_angle_alpha  107.46125
_cell_angle_beta   96.52948
_cell_angle_gamma  104.57555
_cell_volume       555.31802
_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 0.12129 0.04647 0.76025 1.00000
  Y2 Y 0.87871 0.95353 0.23975 1.00000
  Y3 Y 0.96350 0.28588 0.08558 1.00000
  Y4 Y 0.03650 0.71412 0.91442 1.00000
  Y5 Y 0.35644 0.13196 0.17703 1.00000
  Y6 Y 0.64356 0.86804 0.82297 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33696 0.44806 0.27358 1.00000
  Br2 Br 0.66304 0.55194 0.72642 1.00000
  Br3 Br 0.24741 0.08168 0.45587 1.00000
  Br4 Br 0.75259 0.91832 0.54413 1.00000
  Br5 Br 0.08946 0.37158 0.82620 1.00000
  Br6 Br 0.91054 0.62842 0.17380 1.00000
  Br7 Br 0.45670 0.81940 0.08735 1.00000
  Br8 Br 0.54330 0.18060 0.91265 1.00000
  Br9 Br 0.77949 0.25330 0.34374 1.00000
  Br10 Br 0.22051 0.74670 0.65626 1.00000
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