TbScTaSb2O9

Alexandria ALEX

Alex-ID: agm010937488 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

TbScTaSb2O9

Alex-ID

agm010937488

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

817.42

Å³

晶胞参数 a

5.5413

晶胞参数 b

5.7010

晶胞参数 c

25.8753

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

TbScTaSb2O9

4.00 · 7.1%

8.00 · 14.3%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.2133

eV/atom

形成能

-2.8132

eV/atom

校正后总能量

-460.2806

原始总能量

-434.9981

电子结构

间接带隙

0.0000

直接带隙

0.0334

费米能级态密度

18.5431

总磁矩

3.5509

μB

其他信息

原型 ID

ABCD2E9_5_spg55

分解产物

ScTaO4 Tb3Sb5O12 ScSbO4 TbTaO4 Sb2O3

计算时间

2024-07-13 02:56:57.593724

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: agm010937488).

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 agm010937488
data_agm010937488
_cell_length_a     5.54125
_cell_length_b     5.70099
_cell_length_c     25.87529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       817.41726
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.99672 0.58145 1.00000
  Sc2 Sc 0.00000 0.50328 0.08145 1.00000
  Sc3 Sc 0.00000 0.00328 0.41855 1.00000
  Sc4 Sc 0.00000 0.49672 0.91855 1.00000
  Ta1 Ta 0.50000 0.00460 0.07833 1.00000
  Ta2 Ta 0.50000 0.50460 0.42167 1.00000
  Ta3 Ta 0.50000 0.99540 0.92167 1.00000
  Ta4 Ta 0.50000 0.49540 0.57833 1.00000
  Sb1 Sb 0.00000 0.29714 0.70785 1.00000
  Sb2 Sb 0.50000 0.69113 0.19778 1.00000
  Sb3 Sb 0.50000 0.30887 0.80222 1.00000
  Sb4 Sb 0.50000 0.80887 0.69778 1.00000
  Sb5 Sb 0.00000 0.20286 0.20785 1.00000
  Sb6 Sb 0.00000 0.70286 0.29215 1.00000
  Sb7 Sb 0.00000 0.79714 0.79215 1.00000
  Sb8 Sb 0.50000 0.19113 0.30222 1.00000
  O1 O 0.74527 0.74241 0.56409 1.00000
  O2 O 0.24657 0.65232 0.74402 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.75343 0.15232 0.75598 1.00000
  O5 O 0.25473 0.25759 0.43591 1.00000
  O6 O 0.25437 0.75487 0.93596 1.00000
  O7 O 0.74527 0.75759 0.06409 1.00000
  O8 O 0.24657 0.15232 0.75598 1.00000
  O9 O 0.74563 0.24513 0.06404 1.00000
  O10 O 0.50000 0.98578 0.15409 1.00000
  O11 O 0.50000 0.51422 0.65409 1.00000
  O12 O 0.25437 0.24513 0.06404 1.00000
  O13 O 0.00000 0.50000 0.00000 1.00000
  O14 O 0.74563 0.74513 0.43596 1.00000
  O15 O 0.74527 0.24241 0.93591 1.00000
  O16 O 0.75343 0.65232 0.74402 1.00000
  O17 O 0.00000 0.02249 0.66236 1.00000
  O18 O 0.25473 0.24241 0.93591 1.00000
  O19 O 0.25473 0.75759 0.06409 1.00000
  O20 O 0.00000 0.47751 0.16236 1.00000
  O21 O 0.24657 0.34768 0.25598 1.00000
  O22 O 0.75343 0.84768 0.24402 1.00000
  O23 O 0.74563 0.25487 0.56404 1.00000
  O24 O 0.50000 0.01422 0.84591 1.00000
  O25 O 0.50000 0.48578 0.34591 1.00000
  O26 O 0.00000 0.00000 0.50000 1.00000
  O27 O 0.00000 0.52249 0.83764 1.00000
  O28 O 0.25437 0.25487 0.56404 1.00000
  O29 O 0.00000 0.97751 0.33764 1.00000
  O30 O 0.74527 0.25759 0.43591 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.25437 0.74513 0.43596 1.00000
  O33 O 0.74563 0.75487 0.93596 1.00000
  O34 O 0.25473 0.74241 0.56409 1.00000
  O35 O 0.24657 0.84768 0.24402 1.00000
  O36 O 0.75343 0.34768 0.25598 1.00000

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