RbTmS14

Alexandria ALEX

Alex-ID: agm013190890 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

RbTmS14

Alex-ID

agm013190890

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,074.56

Å³

晶胞参数 a

7.5318

晶胞参数 b

9.5690

晶胞参数 c

17.2013

α 角

108.01

β 角

90.26

γ 角

112.95

组成

元素组成（原子分数）

组成信息

化学式

RbTmS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0290

eV/atom

形成能

-0.9373

eV/atom

校正后总能量

-156.4387

原始总能量

-137.8618

电子结构

间接带隙

1.2306

直接带隙

1.2332

费米能级态密度

-0.0120

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_345_spg1

分解产物

RbS7 TmS13 Tm2S3

计算时间

2025-02-28 20:29:31.868673

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: agm013190890).

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 agm013190890
data_agm013190890
_cell_length_a     7.53181
_cell_length_b     9.56901
_cell_length_c     17.20126
_cell_angle_alpha  108.00773
_cell_angle_beta   90.26122
_cell_angle_gamma  112.94854
_cell_volume       1074.55505
_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
  Rb1 Rb 0.50113 0.07614 0.19170 1.00000
  Rb2 Rb 0.57320 0.07651 0.69157 1.00000
  Tm1 Tm 0.64220 0.49472 0.48613 1.00000
  Tm2 Tm 0.85173 0.49364 0.98583 1.00000
  S1 S 0.08642 0.84404 0.75272 1.00000
  S2 S 0.88922 0.05367 0.35536 1.00000
  S3 S 0.76001 0.84541 0.25145 1.00000
  S4 S 0.16549 0.05232 0.85659 1.00000
  S5 S 0.03783 0.81007 0.09764 1.00000
  S6 S 0.89349 0.25833 0.86115 1.00000
  S7 S 0.77183 0.81033 0.59875 1.00000
  S8 S 0.36556 0.26079 0.36074 1.00000
  S9 S 0.82778 0.88848 0.14255 1.00000
  S10 S 0.92668 0.08412 0.90092 1.00000
  S11 S 0.06007 0.88749 0.64390 1.00000
  S12 S 0.16040 0.08562 0.39991 1.00000
  S13 S 0.33885 0.50265 0.90409 1.00000
  S14 S 0.08599 0.37362 0.55105 1.00000
  S15 S 0.16277 0.50505 0.40468 1.00000
  S16 S 0.28986 0.37404 0.05123 1.00000
  S17 S 0.59446 0.46004 0.10663 1.00000
  S18 S 0.98864 0.65023 0.43394 1.00000
  S19 S 0.86728 0.45888 0.60656 1.00000
  S20 S 0.65749 0.64782 0.93267 1.00000
  S21 S 0.40210 0.66244 0.48092 1.00000
  S22 S 0.20693 0.55041 0.09531 1.00000
  S23 S 0.25751 0.66099 0.97973 1.00000
  S24 S 0.34447 0.54990 0.59562 1.00000
  S25 S 0.61843 0.26265 0.54573 1.00000
  S26 S 0.77082 0.52620 0.84363 1.00000
  S27 S 0.64769 0.26341 0.04672 1.00000
  S28 S 0.75365 0.52994 0.34457 1.00000

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