导航

HEAS Data Platform · 材料科学计算数据库

Nd4Tm3Sc

Alexandria ALEX

Alex-ID: agm003552008 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Nd4Tm3Sc
Alex-ID
agm003552008
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
513.84
ų
晶胞参数 a
6.2250
Å
晶胞参数 b
7.2560
Å
晶胞参数 c
11.3761
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
Nd4Tm3Sc
Nd
8.00 · 50.0%
Tm
6.00 · 37.5%
Sc
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0442
eV/atom
形成能
0.0423
eV/atom
校正后总能量
-76.9944
eV
原始总能量
-76.9944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
29.2301
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_371_spg31

分解产物

Nd NdTm2 Sc

计算时间

2022-03-23 01:31:10.390672

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: agm003552008).

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 agm003552008
data_agm003552008
_cell_length_a     6.22503
_cell_length_b     7.25596
_cell_length_c     11.37615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.84435
_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 0.15568 0.86579 0.00000 1.00000
  Nd2 Nd 0.63103 0.12972 0.00000 1.00000
  Nd3 Nd 0.98710 0.13152 0.24079 1.00000
  Nd4 Nd 0.48710 0.86848 0.25921 1.00000
  Nd5 Nd 0.13103 0.87028 0.50000 1.00000
  Nd6 Nd 0.65568 0.13421 0.50000 1.00000
  Nd7 Nd 0.48710 0.86848 0.74079 1.00000
  Nd8 Nd 0.98710 0.13152 0.75921 1.00000
  Tm1 Tm 0.65096 0.62030 0.00000 1.00000
  Tm2 Tm 0.97918 0.61691 0.24999 1.00000
  Tm3 Tm 0.47918 0.38309 0.25001 1.00000
  Tm4 Tm 0.15096 0.37970 0.50000 1.00000
  Tm5 Tm 0.47918 0.38309 0.74999 1.00000
  Tm6 Tm 0.97918 0.61691 0.75001 1.00000
  Sc1 Sc 0.14506 0.38743 0.00000 1.00000
  Sc2 Sc 0.64506 0.61257 0.50000 1.00000
获取直接链接