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Tb4Nd3Sm5

Alexandria ALEX

Alex-ID: agm005697309 · 空间群: P-1 (#2)

基础信息

化学式
Tb4Nd3Sm5
Alex-ID
agm005697309
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
401.99
ų
晶胞参数 a
7.2330
Å
晶胞参数 b
11.4445
Å
晶胞参数 c
13.0503
Å
α 角
151.28
°
β 角
56.36
°
γ 角
129.24
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Nd3Sm5
Tb
4.00 · 33.3%
Nd
3.00 · 25.0%
Sm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0207
eV/atom
形成能
0.0170
eV/atom
校正后总能量
-56.2605
eV
原始总能量
-56.2605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
16.0244
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

NdSm5 Tb4NdSm3 Tb4Nd3Sm

计算时间

2023-06-29 12:36:27.007741

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: agm005697309).

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 agm005697309
data_agm005697309
_cell_length_a     7.23302
_cell_length_b     11.44447
_cell_length_c     13.05025
_cell_angle_alpha  151.28480
_cell_angle_beta   56.36143
_cell_angle_gamma  129.23948
_cell_volume       401.98844
_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 0.91748 0.83348 0.66761 1.00000
  Tb2 Tb 0.83433 0.66788 0.83371 1.00000
  Tb3 Tb 0.16567 0.33212 0.16629 1.00000
  Tb4 Tb 0.08252 0.16652 0.33239 1.00000
  Nd1 Nd 0.58605 0.16836 0.33379 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41395 0.83164 0.66621 1.00000
  Sm1 Sm 0.33408 0.66778 0.83366 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.74859 0.50124 0.00103 1.00000
  Sm4 Sm 0.25141 0.49876 0.99897 1.00000
  Sm5 Sm 0.66592 0.33222 0.16634 1.00000
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