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Sm2TmNp3N6

Alexandria ALEX

Alex-ID: agm047384409 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm2TmNp3N6
Alex-ID
agm047384409
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
179.19
ų
晶胞参数 a
6.0341
Å
晶胞参数 b
6.0341
Å
晶胞参数 c
6.0277
Å
α 角
80.40
°
β 角
99.60
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2TmNp3N6
Sm
2.00 · 16.7%
Tm
1.00 · 8.3%
Np
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
-1.5307
eV/atom
校正后总能量
-118.8239
eV
原始总能量
-118.8239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
18.0872
总磁矩
9.6847
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Sm5NpN6 TmN NpN

计算时间

2025-03-29 17:29:42

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: agm047384409).

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 agm047384409
data_agm047384409
_cell_length_a     6.03414
_cell_length_b     6.03414
_cell_length_c     6.02769
_cell_angle_alpha  80.39735
_cell_angle_beta   99.60265
_cell_angle_gamma  60.00377
_cell_volume       179.18709
_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
  Sm1 Sm 0.33347 0.33347 0.50000 1.00000
  Sm2 Sm 0.66653 0.66653 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.16662 0.16662 0.00000 1.00000
  Np2 Np 0.83338 0.83338 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  N1 N 0.41098 0.91071 0.76780 1.00000
  N2 N 0.23236 0.76764 0.23130 1.00000
  N3 N 0.58902 0.08929 0.23220 1.00000
  N4 N 0.08929 0.58902 0.76780 1.00000
  N5 N 0.76764 0.23236 0.76870 1.00000
  N6 N 0.91071 0.41098 0.23220 1.00000
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