导航

HEAS Data Platform · 材料科学计算数据库

Ca2Tl2Cd

Alexandria ALEX

Alex-ID: agm003390899 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Tl2Cd
Alex-ID
agm003390899
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
296.25
ų
晶胞参数 a
4.8529
Å
晶胞参数 b
6.4221
Å
晶胞参数 c
10.6053
Å
α 角
90.48
°
β 角
76.77
°
γ 角
67.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Tl2Cd
Ca
4.00 · 40.0%
Tl
4.00 · 40.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.3240
eV/atom
校正后总能量
-22.5603
eV
原始总能量
-22.5603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
4.7899
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_33_spg12

分解产物

CaTlCd CaTl

计算时间

2022-02-09 20:12:05.505875

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: agm003390899).

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 agm003390899
data_agm003390899
_cell_length_a     4.85290
_cell_length_b     6.42211
_cell_length_c     10.60527
_cell_angle_alpha  90.47567
_cell_angle_beta   76.77376
_cell_angle_gamma  67.80080
_cell_volume       296.25446
_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 0.67713 0.30848 0.33726 1.00000
  Ca2 Ca 0.92335 0.25285 0.90044 1.00000
  Ca3 Ca 0.32287 0.69152 0.66274 1.00000
  Ca4 Ca 0.07665 0.74715 0.09956 1.00000
  Tl1 Tl 0.06274 0.29634 0.57817 1.00000
  Tl2 Tl 0.65769 0.80214 0.88248 1.00000
  Tl3 Tl 0.93726 0.70366 0.42183 1.00000
  Tl4 Tl 0.34231 0.19786 0.11752 1.00000
  Cd1 Cd 0.62303 0.09086 0.66309 1.00000
  Cd2 Cd 0.37697 0.90914 0.33691 1.00000
获取直接链接