Tb2Sc4S9

Alexandria ALEX

Alex-ID: agm005643013 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Tb2Sc4S9

Alex-ID

agm005643013

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

683.77

Å³

晶胞参数 a

6.6320

晶胞参数 b

6.6319

晶胞参数 c

17.9513

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Tb2Sc4S9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0501

eV/atom

形成能

-2.3226

eV/atom

校正后总能量

-213.1528

原始总能量

-201.2105

电子结构

间接带隙

1.8566

直接带隙

1.9628

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Sc2S3 Tb2S3

计算时间

2023-06-17 00:27:35.976765

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: agm005643013).

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 agm005643013
data_agm005643013
_cell_length_a     6.63198
_cell_length_b     6.63186
_cell_length_c     17.95131
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00382
_cell_angle_gamma  60.00141
_cell_volume       683.77241
_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 0.99967 0.00009 0.35213 1.00000
  Tb2 Tb 0.99972 0.99989 0.14784 1.00000
  Tb3 Tb 0.00033 0.99991 0.64787 1.00000
  Tb4 Tb 0.00028 0.00011 0.85216 1.00000
  Sc1 Sc 0.33338 0.33337 0.98871 1.00000
  Sc2 Sc 0.33327 0.33335 0.48872 1.00000
  Sc3 Sc 0.66662 0.66663 0.01129 1.00000
  Sc4 Sc 0.33298 0.33331 0.18099 1.00000
  Sc5 Sc 0.66673 0.66665 0.51128 1.00000
  Sc6 Sc 0.66632 0.66667 0.31899 1.00000
  Sc7 Sc 0.33368 0.33333 0.68101 1.00000
  Sc8 Sc 0.66702 0.66669 0.81901 1.00000
  S1 S 0.00029 0.31789 0.75000 1.00000
  S2 S 0.31812 0.68212 0.75004 1.00000
  S3 S 0.68249 0.00001 0.75001 1.00000
  S4 S 0.99971 0.68211 0.25000 1.00000
  S5 S 0.68188 0.31788 0.24996 1.00000
  S6 S 0.31751 0.99999 0.24999 1.00000
  S7 S 0.64387 0.97648 0.41689 1.00000
  S8 S 0.97629 0.37945 0.41692 1.00000
  S9 S 0.37914 0.64434 0.41697 1.00000
  S10 S 0.62026 0.02351 0.08312 1.00000
  S11 S 0.35574 0.62056 0.08308 1.00000
  S12 S 0.02351 0.35557 0.08299 1.00000
  S13 S 0.35613 0.02352 0.58311 1.00000
  S14 S 0.02371 0.62055 0.58308 1.00000
  S15 S 0.62086 0.35566 0.58303 1.00000
  S16 S 0.37974 0.97649 0.91688 1.00000
  S17 S 0.64426 0.37944 0.91692 1.00000
  S18 S 0.97649 0.64443 0.91701 1.00000

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