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Sm8(DyTm)3

Alexandria ALEX

Alex-ID: agm005693077 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sm8(DyTm)3
Alex-ID
agm005693077
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
458.34
ų
晶胞参数 a
5.6385
Å
晶胞参数 b
9.6763
Å
晶胞参数 c
9.6763
Å
α 角
101.83
°
β 角
73.07
°
γ 角
73.07
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8(DyTm)3
Sm
8.00 · 57.1%
Dy
3.00 · 21.4%
Tm
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1153
eV/atom
形成能
0.1122
eV/atom
校正后总能量
-63.4431
eV
原始总能量
-63.4431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
19.4158
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

DyTm5 Sm3Dy5 Sm

计算时间

2023-06-29 11:17:36.771986

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: agm005693077).

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 agm005693077
data_agm005693077
_cell_length_a     5.63849
_cell_length_b     9.67631
_cell_length_c     9.67631
_cell_angle_alpha  101.82592
_cell_angle_beta   73.07383
_cell_angle_gamma  73.07383
_cell_volume       458.34425
_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 0.65812 0.11859 0.56534 1.00000
  Sm2 Sm 0.34188 0.88141 0.43466 1.00000
  Sm3 Sm 0.65812 0.56534 0.11859 1.00000
  Sm4 Sm 0.34188 0.43466 0.88141 1.00000
  Sm5 Sm 0.83820 0.76515 0.55840 1.00000
  Sm6 Sm 0.16180 0.23485 0.44160 1.00000
  Sm7 Sm 0.83820 0.55840 0.76515 1.00000
  Sm8 Sm 0.16180 0.44160 0.23485 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.82006 0.17994 1.00000
  Dy3 Dy 1.00000 0.17994 0.82006 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80041 0.19958 0.19958 1.00000
  Tm3 Tm 0.19959 0.80042 0.80042 1.00000
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