Sm2Hf2Te2O5

Alexandria ALEX

Alex-ID: agm002364366 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sm2Hf2Te2O5

Alex-ID

agm002364366

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

227.25

Å³

晶胞参数 a

4.0292

晶胞参数 b

4.0292

晶胞参数 c

14.2838

α 角

98.10

β 角

98.09

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm2Hf2Te2O5

2.00 · 18.2%

5.00 · 45.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0248

eV/atom

形成能

-3.2262

eV/atom

校正后总能量

-95.9170

原始总能量

-92.4055

电子结构

间接带隙

1.4645

直接带隙

1.4646

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Sm2Te3 Sm2TeO2 HfO2

计算时间

2019-02-25 16:09:04

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: agm002364366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002364366
data_agm002364366
_cell_length_a     4.02921
_cell_length_b     4.02921
_cell_length_c     14.28384
_cell_angle_alpha  98.09773
_cell_angle_beta   98.09240
_cell_angle_gamma  90.00005
_cell_volume       227.24683
_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
  Te1 Te 0.19286 0.19292 0.38557 1.00000
  Te2 Te 0.80714 0.80708 0.61443 1.00000
  Hf1 Hf 0.06985 0.06982 0.13892 1.00000
  Hf2 Hf 0.93015 0.93018 0.86108 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.08831 0.58819 0.17564 1.00000
  O3 O 0.41178 0.91174 0.82436 1.00000
  O4 O 0.58822 0.08826 0.17564 1.00000
  O5 O 0.91169 0.41181 0.82436 1.00000
  Sm1 Sm 0.35721 0.35719 0.71486 1.00000
  Sm2 Sm 0.64279 0.64281 0.28514 1.00000

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