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Ac2ZrScS6

Alexandria ALEX

Alex-ID: agm063376908 · 空间群: P2_1/c (#14)

基础信息

化学式
Ac2ZrScS6
Alex-ID
agm063376908
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
481.55
ų
晶胞参数 a
7.3411
Å
晶胞参数 b
6.6843
Å
晶胞参数 c
11.8606
Å
α 角
55.83
°
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
Ac2ZrScS6
Ac
4.00 · 20.0%
Zr
2.00 · 10.0%
Sc
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0330
eV/atom
形成能
-2.3675
eV/atom
校正后总能量
-143.0728
eV
原始总能量
-135.1112
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.4262
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2226_spg4

分解产物

Ac2ZrS5 AcScS3 ZrS

计算时间

2024-10-26 05:51:20.347473

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: agm063376908).

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 agm063376908
data_agm063376908
_cell_length_a     7.34111
_cell_length_b     6.68430
_cell_length_c     11.86057
_cell_angle_alpha  55.83319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.55056
_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 0.40852 0.28034 0.25010 1.00000
  Ac2 Ac 0.09148 0.28034 0.75010 1.00000
  Ac3 Ac 0.59148 0.71966 0.74990 1.00000
  Ac4 Ac 0.90852 0.71966 0.24990 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  S1 S 0.19355 0.36536 0.45003 1.00000
  S2 S 0.30645 0.36536 0.95003 1.00000
  S3 S 0.80645 0.63464 0.54997 1.00000
  S4 S 0.69355 0.63464 0.04997 1.00000
  S5 S 0.19340 0.76577 0.05048 1.00000
  S6 S 0.30660 0.76577 0.55048 1.00000
  S7 S 0.80660 0.23423 0.94952 1.00000
  S8 S 0.69340 0.23423 0.44952 1.00000
  S9 S 0.01972 0.15121 0.25080 1.00000
  S10 S 0.48028 0.15121 0.75080 1.00000
  S11 S 0.98028 0.84879 0.74920 1.00000
  S12 S 0.51972 0.84879 0.24920 1.00000
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