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NdTmSO2

Alexandria ALEX

Alex-ID: agm005010140 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NdTmSO2
Alex-ID
agm005010140
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
187.56
ų
晶胞参数 a
4.0534
Å
晶胞参数 b
6.4797
Å
晶胞参数 c
7.6015
Å
α 角
110.04
°
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
NdTmSO2
Nd
2.00 · 20.0%
Tm
2.00 · 20.0%
S
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
-3.5012
eV/atom
校正后总能量
-81.5873
eV
原始总能量
-77.4512
eV

电子结构

间接带隙
2.9834
eV
直接带隙
3.1316
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1656_spg11

分解产物

Nd2SO2 Tm2SO2

计算时间

2022-07-04 22:20:01.366560

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: agm005010140).

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 agm005010140
data_agm005010140
_cell_length_a     4.05342
_cell_length_b     6.47969
_cell_length_c     7.60146
_cell_angle_alpha  110.04162
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.56155
_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 0.25000 0.69707 0.93417 1.00000
  Nd2 Nd 0.75000 0.30293 0.06583 1.00000
  Tm1 Tm 0.25000 0.67605 0.42905 1.00000
  Tm2 Tm 0.75000 0.32395 0.57095 1.00000
  S1 S 0.25000 0.03916 0.75629 1.00000
  S2 S 0.75000 0.96084 0.24371 1.00000
  O1 O 0.75000 0.52637 0.39331 1.00000
  O2 O 0.25000 0.47363 0.60669 1.00000
  O3 O 0.75000 0.51383 0.86821 1.00000
  O4 O 0.25000 0.48617 0.13179 1.00000
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