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RbTm(NO3)2

Alexandria ALEX

Alex-ID: agm004945342 · 空间群: C2/c (#15)

基础信息

化学式
RbTm(NO3)2
Alex-ID
agm004945342
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
276.73
ų
晶胞参数 a
6.3587
Å
晶胞参数 b
6.3587
Å
晶胞参数 c
7.3568
Å
α 角
103.55
°
β 角
103.55
°
γ 角
96.41
°

组成

元素组成(原子分数)
组成信息
化学式
RbTm(NO3)2
Rb
2.00 · 10.0%
Tm
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3002
eV/atom
形成能
-1.6686
eV/atom
校正后总能量
-135.5585
eV
原始总能量
-127.1310
eV

电子结构

间接带隙
0.0376
eV
直接带隙
0.0376
eV
费米能级态密度
2.9071
总磁矩
4.0055
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

RbNO3 Tm(NO3)3 N2O Tm2O3

计算时间

2022-07-27 22:23:05.544006

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: agm004945342).

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 agm004945342
data_agm004945342
_cell_length_a     6.35871
_cell_length_b     6.35871
_cell_length_c     7.35681
_cell_angle_alpha  103.54953
_cell_angle_beta   103.54953
_cell_angle_gamma  96.41381
_cell_volume       276.72957
_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 0.12590 0.87410 0.25000 1.00000
  Rb2 Rb 0.87410 0.12590 0.75000 1.00000
  Tm1 Tm 0.57650 0.42350 0.25000 1.00000
  Tm2 Tm 0.42350 0.57650 0.75000 1.00000
  N1 N 0.37387 0.12894 0.77920 1.00000
  N2 N 0.87106 0.62613 0.72080 1.00000
  N3 N 0.62613 0.87106 0.22080 1.00000
  N4 N 0.12894 0.37387 0.27920 1.00000
  O1 O 0.93528 0.43112 0.24594 1.00000
  O2 O 0.56888 0.06472 0.25406 1.00000
  O3 O 0.06472 0.56888 0.75406 1.00000
  O4 O 0.43112 0.93528 0.74594 1.00000
  O5 O 0.19790 0.27837 0.12683 1.00000
  O6 O 0.72163 0.80210 0.37317 1.00000
  O7 O 0.80210 0.72163 0.87317 1.00000
  O8 O 0.27837 0.19790 0.62683 1.00000
  O9 O 0.30089 0.52701 0.41351 1.00000
  O10 O 0.47299 0.69911 0.08649 1.00000
  O11 O 0.69911 0.47299 0.58649 1.00000
  O12 O 0.52701 0.30089 0.91351 1.00000
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