Nd2TmScTe5

Alexandria ALEX

Alex-ID: agm005174012 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Nd2TmScTe5

Alex-ID

agm005174012

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

335.26

Å³

晶胞参数 a

5.4941

晶胞参数 b

5.4941

晶胞参数 c

11.1070

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

Nd2TmScTe5

2.00 · 22.2%

1.00 · 11.1%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.6166

eV/atom

形成能

-0.7651

eV/atom

校正后总能量

-42.9416

原始总能量

-42.9416

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

7.2299

总磁矩

0.3189

μB

其他信息

原型 ID

ABC2D5_388_spg123

分解产物

Sc3Te4 Nd5Te6 Tm2Te3 ScTe

计算时间

2023-01-19 13:53:50.538602

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: agm005174012).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005174012
data_agm005174012
_cell_length_a     5.49407
_cell_length_b     5.49407
_cell_length_c     11.10704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.26424
_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 0.50000 0.50000 0.31696 1.00000
  Nd2 Nd 0.50000 0.50000 0.68304 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.76053 1.00000
  Te4 Te 0.00000 0.00000 0.23947 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000

获取直接链接