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NdSmTeO2

Alexandria ALEX

Alex-ID: agm005010197 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NdSmTeO2
Alex-ID
agm005010197
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
225.37
ų
晶胞参数 a
4.1866
Å
晶胞参数 b
6.9952
Å
晶胞参数 c
8.0330
Å
α 角
106.67
°
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
NdSmTeO2
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-3.1721
eV/atom
校正后总能量
-76.8293
eV
原始总能量
-74.0201
eV

电子结构

间接带隙
1.9170
eV
直接带隙
2.3677
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1922_spg11

分解产物

Sm2TeO2 Nd2TeO2

计算时间

2022-07-04 22:28:48.511551

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: agm005010197).

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 agm005010197
data_agm005010197
_cell_length_a     4.18663
_cell_length_b     6.99523
_cell_length_c     8.03302
_cell_angle_alpha  106.66880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.37295
_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 0.67378 0.92280 1.00000
  Nd2 Nd 0.75000 0.32622 0.07720 1.00000
  Sm1 Sm 0.25000 0.66427 0.41236 1.00000
  Sm2 Sm 0.75000 0.33573 0.58764 1.00000
  Te1 Te 0.25000 0.05071 0.75739 1.00000
  Te2 Te 0.75000 0.94929 0.24261 1.00000
  O1 O 0.75000 0.50503 0.37984 1.00000
  O2 O 0.25000 0.49497 0.62016 1.00000
  O3 O 0.75000 0.51693 0.87541 1.00000
  O4 O 0.25000 0.48307 0.12459 1.00000
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