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RbSmWN3

Alexandria ALEX

Alex-ID: agm005030438 · 空间群: C2/m (#12)

基础信息

化学式
RbSmWN3
Alex-ID
agm005030438
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
219.37
ų
晶胞参数 a
3.9397
Å
晶胞参数 b
7.1703
Å
晶胞参数 c
8.3456
Å
α 角
104.02
°
β 角
90.00
°
γ 角
105.95
°

组成

元素组成(原子分数)
组成信息
化学式
RbSmWN3
Rb
2.00 · 16.7%
Sm
2.00 · 16.7%
W
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2815
eV/atom
形成能
-0.7550
eV/atom
校正后总能量
-94.0637
eV
原始总能量
-94.0637
eV

电子结构

间接带隙
0.4356
eV
直接带隙
0.5884
eV
费米能级态密度
0.0723
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_53_spg12

分解产物

Rb10(W2N5)3 Sm2WN4 Rb W

计算时间

2022-07-07 03:02:57.770229

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: agm005030438).

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 agm005030438
data_agm005030438
_cell_length_a     3.93971
_cell_length_b     7.17027
_cell_length_c     8.34563
_cell_angle_alpha  104.02072
_cell_angle_beta   90.00000
_cell_angle_gamma  105.94564
_cell_volume       219.36879
_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
  Rb1 Rb 0.35663 0.71326 0.93391 1.00000
  Rb2 Rb 0.64337 0.28674 0.06609 1.00000
  Sm1 Sm 0.66295 0.32590 0.58923 1.00000
  Sm2 Sm 0.33705 0.67410 0.41077 1.00000
  W1 W 0.00892 0.01784 0.33333 1.00000
  W2 W 0.99108 0.98216 0.66667 1.00000
  N1 N 0.86865 0.73731 0.22549 1.00000
  N2 N 0.84193 0.68385 0.63385 1.00000
  N3 N 0.51319 0.02638 0.35073 1.00000
  N4 N 0.15807 0.31615 0.36615 1.00000
  N5 N 0.48681 0.97362 0.64927 1.00000
  N6 N 0.13135 0.26269 0.77451 1.00000
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