Tb3SmTe

Alexandria ALEX

Alex-ID: agm003725331 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tb3SmTe

Alex-ID

agm003725331

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

622.65

Å³

晶胞参数 a

3.8996

晶胞参数 b

10.9387

晶胞参数 c

14.5968

α 角

90.00

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

Tb3SmTe

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0985

eV/atom

形成能

-0.4629

eV/atom

校正后总能量

-96.3063

原始总能量

-96.3063

电子结构

间接带隙

0.0000

直接带隙

0.0151

费米能级态密度

25.7338

总磁矩

0.0002

μB

其他信息

原型 ID

ABC3_4907_spg62

分解产物

SmTe Tb

计算时间

2022-04-18 02:19:11.460533

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: agm003725331).

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 agm003725331
data_agm003725331
_cell_length_a     3.89960
_cell_length_b     10.93865
_cell_length_c     14.59677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.64575
_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
  Tb1 Tb 0.25000 0.56486 0.08543 1.00000
  Tb2 Tb 0.75000 0.43514 0.91457 1.00000
  Tb3 Tb 0.25000 0.06486 0.41457 1.00000
  Tb4 Tb 0.75000 0.93514 0.58543 1.00000
  Tb5 Tb 0.25000 0.42768 0.70346 1.00000
  Tb6 Tb 0.75000 0.07232 0.20346 1.00000
  Tb7 Tb 0.25000 0.92768 0.79654 1.00000
  Tb8 Tb 0.75000 0.68373 0.70833 1.00000
  Tb9 Tb 0.25000 0.31627 0.29167 1.00000
  Tb10 Tb 0.75000 0.18373 0.79167 1.00000
  Tb11 Tb 0.75000 0.57232 0.29654 1.00000
  Tb12 Tb 0.25000 0.81627 0.20833 1.00000
  Sm1 Sm 0.75000 0.83310 0.00099 1.00000
  Sm2 Sm 0.25000 0.66690 0.50099 1.00000
  Sm3 Sm 0.75000 0.33310 0.49901 1.00000
  Sm4 Sm 0.25000 0.16690 0.99901 1.00000
  Te1 Te 0.25000 0.15532 0.62289 1.00000
  Te2 Te 0.25000 0.65532 0.87711 1.00000
  Te3 Te 0.75000 0.34468 0.12289 1.00000
  Te4 Te 0.75000 0.84468 0.37711 1.00000

获取直接链接