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Sm16Mg3GaPd4

Alexandria ALEX

Alex-ID: agm020902840 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Sm16Mg3GaPd4
Alex-ID
agm020902840
元素数
4
位点数
24
空间群
R3m (#160)
晶系
trigonal
体积
689.98
ų
晶胞参数 a
9.9154
Å
晶胞参数 b
9.9154
Å
晶胞参数 c
9.9154
Å
α 角
60.04
°
β 角
60.04
°
γ 角
60.04
°

组成

元素组成（原子分数）
组成信息
化学式
Sm16Mg3GaPd4
Sm
16.00 · 66.7%
Mg
3.00 · 12.5%
Ga
1.00 · 4.2%
Pd
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.3602
eV/atom
校正后总能量
-112.8061
eV
原始总能量
-112.8061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.4365
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Sm3Pd Sm3Ga2 SmMgPd Sm

计算时间

2024-12-19 07:15:21

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: agm020902840).

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 agm020902840
data_agm020902840
_cell_length_a     9.91544
_cell_length_b     9.91544
_cell_length_c     9.91544
_cell_angle_alpha  60.04239
_cell_angle_beta   60.04239
_cell_angle_gamma  60.04239
_cell_volume       689.98195
_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 0.92937 0.56588 0.56588 1.00000
  Sm2 Sm 0.56588 0.92937 0.56588 1.00000
  Sm3 Sm 0.56588 0.56588 0.92937 1.00000
  Sm4 Sm 0.56522 0.93382 0.93382 1.00000
  Sm5 Sm 0.93382 0.56522 0.93382 1.00000
  Sm6 Sm 0.93382 0.93382 0.56522 1.00000
  Sm7 Sm 0.81022 0.19024 0.19024 1.00000
  Sm8 Sm 0.19024 0.81022 0.19024 1.00000
  Sm9 Sm 0.19024 0.19024 0.81022 1.00000
  Sm10 Sm 0.19480 0.80557 0.80557 1.00000
  Sm11 Sm 0.80557 0.19480 0.80557 1.00000
  Sm12 Sm 0.80557 0.80557 0.19480 1.00000
  Sm13 Sm 0.35056 0.35056 0.35056 1.00000
  Sm14 Sm 0.35314 0.35314 0.94530 1.00000
  Sm15 Sm 0.35314 0.94530 0.35314 1.00000
  Sm16 Sm 0.94530 0.35314 0.35314 1.00000
  Mg1 Mg 0.57968 0.57968 0.26757 1.00000
  Mg2 Mg 0.57968 0.26757 0.57968 1.00000
  Mg3 Mg 0.26757 0.57968 0.57968 1.00000
  Ga1 Ga 0.58292 0.58292 0.58292 1.00000
  Pd1 Pd 0.14449 0.14449 0.14449 1.00000
  Pd2 Pd 0.14360 0.14360 0.56998 1.00000
  Pd3 Pd 0.14360 0.56998 0.14360 1.00000
  Pd4 Pd 0.56998 0.14360 0.14360 1.00000
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