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Tb2Nd4Sm2Y

Alexandria ALEX

Alex-ID: agm004558151 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Nd4Sm2Y
Alex-ID
agm004558151
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
304.93
ų
晶胞参数 a
5.1440
Å
晶胞参数 b
8.1324
Å
晶胞参数 c
8.1054
Å
α 角
107.58
°
β 角
90.00
°
γ 角
108.44
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Nd4Sm2Y
Tb
2.00 · 22.2%
Nd
4.00 · 44.4%
Sm
2.00 · 22.2%
Y
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
0.0201
eV/atom
校正后总能量
-44.0833
eV
原始总能量
-44.0833
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
14.1244
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D4_212_spg12

分解产物

Nd4SmY NdSm5 Nd3SmY4 Tb4Nd3Sm

计算时间

2022-06-19 23:07:14.818979

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: agm004558151).

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 agm004558151
data_agm004558151
_cell_length_a     5.14396
_cell_length_b     8.13244
_cell_length_c     8.10544
_cell_angle_alpha  107.58246
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43701
_cell_volume       304.92708
_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
  Tb1 Tb 0.33291 0.66582 0.00028 1.00000
  Tb2 Tb 0.66709 0.33418 0.99972 1.00000
  Nd1 Nd 0.77762 0.55523 0.66850 1.00000
  Nd2 Nd 0.22238 0.44477 0.33150 1.00000
  Nd3 Nd 0.55495 0.10991 0.33218 1.00000
  Nd4 Nd 0.44505 0.89009 0.66782 1.00000
  Sm1 Sm 0.88843 0.77685 0.33110 1.00000
  Sm2 Sm 0.11157 0.22315 0.66890 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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