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NdTmSbO2

Alexandria ALEX

Alex-ID: agm005010266 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NdTmSbO2
Alex-ID
agm005010266
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
216.65
ų
晶胞参数 a
3.9345
Å
晶胞参数 b
7.2765
Å
晶胞参数 c
7.8903
Å
α 角
106.45
°
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
NdTmSbO2
Nd
2.00 · 20.0%
Tm
2.00 · 20.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1036
eV/atom
形成能
-2.9042
eV/atom
校正后总能量
-75.6069
eV
原始总能量
-72.7977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
2.0857
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1922_spg11

分解产物

Nd2Sb5 Nd2SbO2 NdSb Tm2O3

计算时间

2022-07-04 21:57:02.955862

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: agm005010266).

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 agm005010266
data_agm005010266
_cell_length_a     3.93447
_cell_length_b     7.27651
_cell_length_c     7.89034
_cell_angle_alpha  106.45093
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.64650
_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 0.68103 0.92707 1.00000
  Nd2 Nd 0.75000 0.31897 0.07293 1.00000
  Tm1 Tm 0.25000 0.64262 0.40867 1.00000
  Tm2 Tm 0.75000 0.35738 0.59133 1.00000
  Sb1 Sb 0.25000 0.03334 0.72064 1.00000
  Sb2 Sb 0.75000 0.96666 0.27936 1.00000
  O1 O 0.75000 0.49891 0.37995 1.00000
  O2 O 0.25000 0.50109 0.62005 1.00000
  O3 O 0.75000 0.51321 0.87379 1.00000
  O4 O 0.25000 0.48679 0.12621 1.00000
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