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Tb2Nd4Sm2Mg

Alexandria ALEX

Alex-ID: agm004569552 · 空间群: P-1 (#2)

基础信息

化学式
Tb2Nd4Sm2Mg
Alex-ID
agm004569552
元素数
4
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
299.10
ų
晶胞参数 a
6.8796
Å
晶胞参数 b
8.8156
Å
晶胞参数 c
5.8784
Å
α 角
110.06
°
β 角
116.67
°
γ 角
79.50
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Nd4Sm2Mg
Tb
2.00 · 22.2%
Nd
4.00 · 44.4%
Sm
2.00 · 22.2%
Mg
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0794
eV/atom
形成能
0.0524
eV/atom
校正后总能量
-38.9242
eV
原始总能量
-38.9242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
12.1406
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_213_spg12

分解产物

Nd3Sm5 Tb4Nd3Sm Nd2SmMg3 Nd

计算时间

2022-06-19 16:49:14.061045

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: agm004569552).

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 agm004569552
data_agm004569552
_cell_length_a     6.87964
_cell_length_b     8.81555
_cell_length_c     5.87841
_cell_angle_alpha  110.05975
_cell_angle_beta   116.66586
_cell_angle_gamma  79.49709
_cell_volume       299.09604
_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 0.77321 0.46426 0.06442 1.00000
  Tb2 Tb 0.22679 0.53574 0.93558 1.00000
  Nd1 Nd 0.51654 0.88140 0.18443 1.00000
  Nd2 Nd 0.69436 0.67084 0.63786 1.00000
  Nd3 Nd 0.48346 0.11860 0.81557 1.00000
  Nd4 Nd 0.30564 0.32916 0.36214 1.00000
  Sm1 Sm 0.11460 0.78800 0.47421 1.00000
  Sm2 Sm 0.88540 0.21200 0.52579 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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