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NdY2(TmSb2)3

Alexandria ALEX

Alex-ID: agm034803677 · 空间群: C2/m (#12)

基础信息

化学式
NdY2(TmSb2)3
Alex-ID
agm034803677
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
358.30
ų
晶胞参数 a
9.8079
Å
晶胞参数 b
9.8079
Å
晶胞参数 c
8.7753
Å
α 角
77.03
°
β 角
102.97
°
γ 角
154.14
°

组成

元素组成(原子分数)
组成信息
化学式
NdY2(TmSb2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0073
eV/atom
形成能
-1.1162
eV/atom
校正后总能量
-69.2412
eV
原始总能量
-69.2412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
1.5679
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_498_spg12

分解产物

Y3TmSb4 YTm3Sb4 NdSb

计算时间

2025-01-17 00:03:51

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: agm034803677).

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 agm034803677
data_agm034803677
_cell_length_a     9.80789
_cell_length_b     9.80789
_cell_length_c     8.77526
_cell_angle_alpha  77.03059
_cell_angle_beta   102.96941
_cell_angle_gamma  154.13957
_cell_volume       358.29971
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16498 0.83502 0.83184 1.00000
  Y2 Y 0.83502 0.16498 0.16816 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.83184 0.16816 0.66591 1.00000
  Tm3 Tm 0.16816 0.83184 0.33409 1.00000
  Sb1 Sb 0.33062 0.66938 0.91272 1.00000
  Sb2 Sb 0.33373 0.66627 0.41997 1.00000
  Sb3 Sb 0.66938 0.33062 0.08728 1.00000
  Sb4 Sb 0.00209 0.99791 0.25972 1.00000
  Sb5 Sb 0.99791 0.00209 0.74028 1.00000
  Sb6 Sb 0.66627 0.33373 0.58003 1.00000
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