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AcTmS3

Alexandria ALEX

Alex-ID: agm003710148 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
AcTmS3
Alex-ID
agm003710148
元素数
3
位点数
10
空间群
Pmmn (#59)
晶系
orthorhombic
体积
245.88
ų
晶胞参数 a
4.1212
Å
晶胞参数 b
6.7075
Å
晶胞参数 c
8.8949
Å
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
AcTmS3
Ac
2.00 · 20.0%
Tm
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0657
eV/atom
形成能
-2.5005
eV/atom
校正后总能量
-66.9291
eV
原始总能量
-62.9484
eV

电子结构

间接带隙
0.9282
eV
直接带隙
0.9429
eV
费米能级态密度
-0.0208
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1551_spg59

分解产物

AcTmS3

计算时间

2022-04-18 01:08:24.692412

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: agm003710148).

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 agm003710148
data_agm003710148
_cell_length_a     4.12120
_cell_length_b     6.70754
_cell_length_c     8.89487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99975
_cell_volume       245.88217
_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
  Ac1 Ac 0.75000 0.25000 0.14992 1.00000
  Ac2 Ac 0.25000 0.75000 0.85008 1.00000
  Tm1 Tm 0.75000 0.75000 0.40280 1.00000
  Tm2 Tm 0.25000 0.25000 0.59720 1.00000
  S1 S 0.75000 0.75000 0.08228 1.00000
  S2 S 0.25000 0.25000 0.91772 1.00000
  S3 S 0.75000 0.98766 0.65567 1.00000
  S4 S 0.75000 0.51234 0.65567 1.00000
  S5 S 0.25000 0.01234 0.34433 1.00000
  S6 S 0.25000 0.48766 0.34433 1.00000
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