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Nd2Sm3Tm2

Alexandria ALEX

Alex-ID: agm017703446 · 空间群: I4/mmm (#139)

基础信息

化学式
Nd2Sm3Tm2
Alex-ID
agm017703446
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
231.92
ų
晶胞参数 a
17.9961
Å
晶胞参数 b
17.9961
Å
晶胞参数 c
17.9961
Å
α 角
168.49
°
β 角
168.49
°
γ 角
16.30
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Sm3Tm2
Nd
2.00 · 28.6%
Sm
3.00 · 42.9%
Tm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
0.0240
eV/atom
校正后总能量
-32.4906
eV
原始总能量
-32.4906
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
9.7408
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C3_129_spg65

分解产物

NdSmTm4 Nd6SmTm2 Sm

计算时间

2025-05-25 03:48:39

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: agm017703446).

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 agm017703446
data_agm017703446
_cell_length_a     17.99606
_cell_length_b     17.99606
_cell_length_c     17.99606
_cell_angle_alpha  168.49310
_cell_angle_beta   168.49310
_cell_angle_gamma  16.30080
_cell_volume       231.91779
_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 0.71308 0.71308 0.00000 1.00000
  Nd2 Nd 0.28692 0.28692 0.00000 1.00000
  Sm1 Sm 0.57228 0.57228 0.00000 1.00000
  Sm2 Sm 0.42772 0.42772 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85806 0.85806 0.00000 1.00000
  Tm2 Tm 0.14194 0.14194 0.00000 1.00000
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