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PrY(TmS2)4

Alexandria ALEX

Alex-ID: agm004918331 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
PrY(TmS2)4
Alex-ID
agm004918331
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
366.55
ų
晶胞参数 a
8.0171
Å
晶胞参数 b
8.0171
Å
晶胞参数 c
8.0492
Å
α 角
60.13
°
β 角
60.13
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrY(TmS2)4
Pr
1.00 · 7.1%
Y
1.00 · 7.1%
Tm
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1649
eV/atom
形成能
-2.2934
eV/atom
校正后总能量
-94.2599
eV
原始总能量
-88.9522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.2088
总磁矩
0.0008
μB

其他信息

原型 ID

ABC4D8_5_spg160

分解产物

Pr4(TmS2)11 Y2(TmS2)3 Tm5S6 Pr4YS5

计算时间

2022-07-02 16:48:43.423511

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: agm004918331).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004918331
data_agm004918331
_cell_length_a     8.01713
_cell_length_b     8.01713
_cell_length_c     8.04918
_cell_angle_alpha  60.13164
_cell_angle_beta   60.13164
_cell_angle_gamma  60.00000
_cell_volume       366.55214
_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
  Pr1 Pr 0.37407 0.37407 0.87780 1.00000
  Y1 Y 0.99919 0.99919 0.00243 1.00000
  Tm1 Tm 0.62555 0.62555 0.12334 1.00000
  Tm2 Tm 0.99933 0.50259 0.49876 1.00000
  Tm3 Tm 0.50259 0.99933 0.49876 1.00000
  Tm4 Tm 0.99933 0.99933 0.49876 1.00000
  S1 S 0.24035 0.78683 0.73247 1.00000
  S2 S 0.78683 0.24035 0.73247 1.00000
  S3 S 0.24035 0.24035 0.73247 1.00000
  S4 S 0.23643 0.23643 0.29072 1.00000
  S5 S 0.75373 0.23112 0.26142 1.00000
  S6 S 0.23112 0.75373 0.26142 1.00000
  S7 S 0.75373 0.75373 0.26142 1.00000
  S8 S 0.75742 0.75742 0.72773 1.00000
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