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NdSm2TeO8

Alexandria ALEX

Alex-ID: agm004901092 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
NdSm2TeO8
Alex-ID
agm004901092
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
167.46
ų
晶胞参数 a
4.2668
Å
晶胞参数 b
5.3689
Å
晶胞参数 c
7.3391
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.08
°

组成

元素组成（原子分数）
组成信息
化学式
NdSm2TeO8
Nd
1.00 · 8.3%
Sm
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2023
eV/atom
形成能
-2.8593
eV/atom
校正后总能量
-91.3382
eV
原始总能量
-85.7199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0698
eV
费米能级态密度
4.5642
总磁矩
0.8323
μB

其他信息

原型 ID

ABC2D8_198_spg10

分解产物

Nd2TeO6 Sm2TeO6 SmO2

计算时间

2023-01-09 06:44:06.848928

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: agm004901092).

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 agm004901092
data_agm004901092
_cell_length_a     4.26676
_cell_length_b     5.36889
_cell_length_c     7.33908
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99994
_cell_angle_gamma  95.08381
_cell_volume       167.46033
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.75569 1.00000
  Sm2 Sm 0.50000 0.50000 0.24431 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06864 0.76562 0.20447 1.00000
  O2 O 0.59618 0.80074 1.00000 1.00000
  O3 O 0.93136 0.23438 0.20447 1.00000
  O4 O 0.93136 0.23438 0.79553 1.00000
  O5 O 0.40382 0.19926 0.00000 1.00000
  O6 O 0.06864 0.76562 0.79553 1.00000
  O7 O 0.51641 0.74841 0.50000 1.00000
  O8 O 0.48359 0.25159 0.50000 1.00000
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