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Nd2Sm5Tm

Alexandria ALEX

Alex-ID: agm012129454 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Nd2Sm5Tm
Alex-ID
agm012129454
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
1,075.31
ų
晶胞参数 a
7.2807
Å
晶胞参数 b
11.7278
Å
晶胞参数 c
12.5934
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Sm5Tm
Nd
8.00 · 25.0%
Sm
20.00 · 62.5%
Tm
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
0.0052
eV/atom
校正后总能量
-150.3683
eV
原始总能量
-150.3683
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
38.2283
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

NdSmTm4 Nd6SmTm2 Sm

计算时间

2025-03-05 07:06:12

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: agm012129454).

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 agm012129454
data_agm012129454
_cell_length_a     7.28071
_cell_length_b     11.72784
_cell_length_c     12.59339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1075.31259
_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 0.00000 0.24969 0.58174 1.00000
  Nd2 Nd 0.00000 0.75031 0.41826 1.00000
  Nd3 Nd 0.00000 0.74969 0.91826 1.00000
  Nd4 Nd 0.00000 0.25031 0.08174 1.00000
  Nd5 Nd 0.25341 0.50000 0.50000 1.00000
  Nd6 Nd 0.74659 0.00000 0.00000 1.00000
  Nd7 Nd 0.74659 0.50000 0.50000 1.00000
  Nd8 Nd 0.25341 0.00000 0.00000 1.00000
  Sm1 Sm 0.25270 0.24968 0.33282 1.00000
  Sm2 Sm 0.25270 0.75032 0.66718 1.00000
  Sm3 Sm 0.74730 0.74968 0.16718 1.00000
  Sm4 Sm 0.74730 0.25032 0.83282 1.00000
  Sm5 Sm 0.74730 0.75032 0.66718 1.00000
  Sm6 Sm 0.74730 0.24968 0.33282 1.00000
  Sm7 Sm 0.25270 0.25032 0.83282 1.00000
  Sm8 Sm 0.25270 0.74968 0.16718 1.00000
  Sm9 Sm 0.50000 0.99973 0.25086 1.00000
  Sm10 Sm 0.50000 0.00027 0.74914 1.00000
  Sm11 Sm 0.50000 0.49973 0.24914 1.00000
  Sm12 Sm 0.50000 0.50027 0.75086 1.00000
  Sm13 Sm 0.00000 0.99964 0.25052 1.00000
  Sm14 Sm 0.00000 0.00036 0.74948 1.00000
  Sm15 Sm 0.00000 0.49964 0.24948 1.00000
  Sm16 Sm 0.00000 0.50036 0.75052 1.00000
  Sm17 Sm 0.25294 0.00000 0.50000 1.00000
  Sm18 Sm 0.74706 0.50000 0.00000 1.00000
  Sm19 Sm 0.74706 0.00000 0.50000 1.00000
  Sm20 Sm 0.25294 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.25065 0.08373 1.00000
  Tm2 Tm 0.50000 0.74935 0.91627 1.00000
  Tm3 Tm 0.50000 0.75065 0.41627 1.00000
  Tm4 Tm 0.50000 0.24935 0.58373 1.00000
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