导航

HEAS Data Platform · 材料科学计算数据库

Ca2NdHg3

Alexandria ALEX

Alex-ID: agm019784253 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ca2NdHg3
Alex-ID
agm019784253
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
331.40
ų
晶胞参数 a
9.3306
Å
晶胞参数 b
9.3306
Å
晶胞参数 c
9.3306
Å
α 角
146.47
°
β 角
131.82
°
γ 角
59.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2NdHg3
Ca
4.00 · 33.3%
Nd
2.00 · 16.7%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-0.5065
eV/atom
校正后总能量
-25.7971
eV
原始总能量
-25.7971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
8.0747
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Ca2NdHg3

计算时间

2024-09-25 17:13:00.162179

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: agm019784253).

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 agm019784253
data_agm019784253
_cell_length_a     9.33061
_cell_length_b     9.33061
_cell_length_c     9.33061
_cell_angle_alpha  146.46682
_cell_angle_beta   131.81565
_cell_angle_gamma  59.98002
_cell_volume       331.39777
_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 0.58236 0.33236 0.25000 1.00000
  Ca2 Ca 0.25302 0.00302 0.25000 1.00000
  Ca3 Ca 0.41764 0.66764 0.75000 1.00000
  Ca4 Ca 0.74698 0.99698 0.75000 1.00000
  Nd1 Nd 0.91485 0.66485 0.25000 1.00000
  Nd2 Nd 0.08515 0.33515 0.75000 1.00000
  Hg1 Hg 0.33015 0.83428 0.49588 1.00000
  Hg2 Hg 0.16160 0.16572 0.99588 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.66985 0.16572 0.50412 1.00000
  Hg5 Hg 0.50000 0.50000 0.00000 1.00000
  Hg6 Hg 0.83840 0.83428 0.00412 1.00000
获取直接链接