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Ca9Th3Sc2

Alexandria ALEX

Alex-ID: agm012189156 · 空间群: P1 (#1)

基础信息

化学式
Ca9Th3Sc2
Alex-ID
agm012189156
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
501.39
ų
晶胞参数 a
6.4404
Å
晶胞参数 b
10.9774
Å
晶胞参数 c
13.3304
Å
α 角
113.85
°
β 角
85.87
°
γ 角
140.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ca9Th3Sc2
Ca
9.00 · 64.3%
Th
3.00 · 21.4%
Sc
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1962
eV/atom
形成能
0.1962
eV/atom
校正后总能量
-50.2017
eV
原始总能量
-50.2017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
21.4529
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1630_spg1

分解产物

Ca Th Sc

计算时间

2024-06-24 11:41:46.558970

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: agm012189156).

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 agm012189156
data_agm012189156
_cell_length_a     6.44039
_cell_length_b     10.97738
_cell_length_c     13.33043
_cell_angle_alpha  113.85419
_cell_angle_beta   85.87335
_cell_angle_gamma  140.36338
_cell_volume       501.38866
_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
  Ca1 Ca 0.49489 0.50274 0.54190 1.00000
  Ca2 Ca 0.57378 0.84671 0.94673 1.00000
  Ca3 Ca 0.44054 0.15299 0.11400 1.00000
  Ca4 Ca 0.94046 0.64907 0.11648 1.00000
  Ca5 Ca 0.06706 0.34166 0.94616 1.00000
  Ca6 Ca 0.78323 0.93662 0.25845 1.00000
  Ca7 Ca 0.99196 0.99901 0.53860 1.00000
  Ca8 Ca 0.72708 0.56402 0.81391 1.00000
  Ca9 Ca 0.27149 0.43344 0.25836 1.00000
  Th1 Th 0.24213 0.06129 0.80654 1.00000
  Th2 Th 0.67516 0.24453 0.41811 1.00000
  Th3 Th 0.33590 0.78065 0.66388 1.00000
  Sc1 Sc 0.80014 0.25276 0.66296 1.00000
  Sc2 Sc 0.15617 0.73452 0.41391 1.00000
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