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Tb2Nd7Sm3

Alexandria ALEX

Alex-ID: agm024695499 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Nd7Sm3
Alex-ID
agm024695499
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
412.10
ų
晶胞参数 a
17.6953
Å
晶胞参数 b
17.6953
Å
晶胞参数 c
6.3223
Å
α 角
86.55
°
β 角
93.45
°
γ 角
167.96
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Nd7Sm3
Tb
2.00 · 16.7%
Nd
7.00 · 58.3%
Sm
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
0.0128
eV/atom
校正后总能量
-56.6881
eV
原始总能量
-56.6881
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
15.7175
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_103_spg10

分解产物

Nd3Sm5 Tb4Nd3Sm Nd

计算时间

2025-01-02 17:56:17

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: agm024695499).

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 agm024695499
data_agm024695499
_cell_length_a     17.69526
_cell_length_b     17.69526
_cell_length_c     6.32226
_cell_angle_alpha  86.55147
_cell_angle_beta   93.44853
_cell_angle_gamma  167.96243
_cell_volume       412.10365
_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 0.66714 0.33286 0.88879 1.00000
  Tb2 Tb 0.33286 0.66714 0.11121 1.00000
  Nd1 Nd 0.24949 0.75051 0.74960 1.00000
  Nd2 Nd 0.75051 0.24949 0.25040 1.00000
  Nd3 Nd 0.58439 0.41561 0.19446 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.41561 0.58439 0.80554 1.00000
  Nd6 Nd 0.91544 0.08456 0.30513 1.00000
  Nd7 Nd 0.08456 0.91544 0.69487 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16710 0.83290 0.38765 1.00000
  Sm3 Sm 0.83290 0.16710 0.61235 1.00000
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