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Sm4Y3Mn4

Alexandria ALEX

Alex-ID: agm009160664 · 空间群: C2/m (#12)

基础信息

化学式
Sm4Y3Mn4
Alex-ID
agm009160664
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
284.58
ų
晶胞参数 a
3.5798
Å
晶胞参数 b
5.3531
Å
晶胞参数 c
14.9822
Å
α 角
86.79
°
β 角
96.88
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4Y3Mn4
Sm
4.00 · 36.4%
Y
3.00 · 27.3%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2401
eV/atom
形成能
0.2369
eV/atom
校正后总能量
-72.3556
eV
原始总能量
-72.3556
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
13.1574
总磁矩
5.7162
μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

Sm2Y SmY2 Mn

计算时间

2024-07-03 01:43:54.427543

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: agm009160664).

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 agm009160664
data_agm009160664
_cell_length_a     3.57981
_cell_length_b     5.35312
_cell_length_c     14.98216
_cell_angle_alpha  86.79123
_cell_angle_beta   96.87996
_cell_angle_gamma  90.01947
_cell_volume       284.58489
_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
  Sm1 Sm 0.44028 0.51921 0.87939 1.00000
  Sm2 Sm 0.55972 0.48079 0.12061 1.00000
  Sm3 Sm 0.69695 0.92454 0.39368 1.00000
  Sm4 Sm 0.30305 0.07546 0.60632 1.00000
  Y1 Y 0.84046 0.55956 0.68066 1.00000
  Y2 Y 0.15954 0.44044 0.31934 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.89727 0.04094 0.79409 1.00000
  Mn2 Mn 0.74154 0.40761 0.48343 1.00000
  Mn3 Mn 0.25846 0.59239 0.51657 1.00000
  Mn4 Mn 0.10273 0.95906 0.20591 1.00000
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