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Nd3SmTh2N6

Alexandria ALEX

Alex-ID: agm026856400 · 空间群: C2/m (#12)

基础信息

化学式
Nd3SmTh2N6
Alex-ID
agm026856400
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
205.76
ų
晶胞参数 a
8.1441
Å
晶胞参数 b
8.1441
Å
晶胞参数 c
7.2931
Å
α 角
77.08
°
β 角
102.92
°
γ 角
154.09
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3SmTh2N6
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Th
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.6888
eV/atom
校正后总能量
-101.8661
eV
原始总能量
-101.8661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
1.8744
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Nd2ThN3 Sm2ThN3

计算时间

2025-03-05 07:42:49

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: agm026856400).

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 agm026856400
data_agm026856400
_cell_length_a     8.14411
_cell_length_b     8.14411
_cell_length_c     7.29308
_cell_angle_alpha  77.07654
_cell_angle_beta   102.92346
_cell_angle_gamma  154.08554
_cell_volume       205.75954
_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 0.00000 1.00000
  Nd2 Nd 0.83531 0.16469 0.66500 1.00000
  Nd3 Nd 0.16469 0.83531 0.33500 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.83492 0.16508 0.17056 1.00000
  Th2 Th 0.16508 0.83492 0.82944 1.00000
  N1 N 0.33474 0.66526 0.40769 1.00000
  N2 N 0.66948 0.33052 0.07412 1.00000
  N3 N 0.66526 0.33474 0.59231 1.00000
  N4 N 0.00407 0.99593 0.74930 1.00000
  N5 N 0.99593 0.00407 0.25070 1.00000
  N6 N 0.33052 0.66948 0.92588 1.00000
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