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NdTmTh2

Alexandria ALEX

Alex-ID: agm003634603 · 空间群: Pmma (#51)

基础信息

化学式
NdTmTh2
Alex-ID
agm003634603
元素数
3
位点数
8
空间群
Pmma (#51)
晶系
orthorhombic
体积
260.10
ų
晶胞参数 a
5.0414
Å
晶胞参数 b
5.0779
Å
晶胞参数 c
11.3357
Å
α 角
90.00
°
β 角
116.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdTmTh2
Nd
2.00 · 25.0%
Tm
2.00 · 25.0%
Th
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
0.0320
eV/atom
校正后总能量
-47.9214
eV
原始总能量
-47.9214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
13.0794
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_251_spg129

分解产物

Tm2Th Nd Th

计算时间

2022-04-14 16:43:58.178112

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: agm003634603).

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 agm003634603
data_agm003634603
_cell_length_a     5.04138
_cell_length_b     5.07793
_cell_length_c     11.33569
_cell_angle_alpha  90.00000
_cell_angle_beta   116.32443
_cell_angle_gamma  90.00000
_cell_volume       260.09745
_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 0.36811 0.25000 0.36872 1.00000
  Nd2 Nd 0.63189 0.75000 0.63128 1.00000
  Tm1 Tm 0.86846 0.75000 0.36883 1.00000
  Tm2 Tm 0.13154 0.25000 0.63117 1.00000
  Th1 Th 0.62042 0.25000 0.12029 1.00000
  Th2 Th 0.37958 0.75000 0.87971 1.00000
  Th3 Th 0.12220 0.75000 0.12258 1.00000
  Th4 Th 0.87780 0.25000 0.87742 1.00000
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