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CaNd3Ho

Alexandria ALEX

Alex-ID: agm003723969 · 空间群: R-3 (#148)

基础信息

化学式
CaNd3Ho
Alex-ID
agm003723969
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
395.54
ų
晶胞参数 a
6.2237
Å
晶胞参数 b
6.2237
Å
晶胞参数 c
12.3266
Å
α 角
75.38
°
β 角
75.38
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaNd3Ho
Ca
2.00 · 20.0%
Nd
6.00 · 60.0%
Ho
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3667
eV/atom
形成能
0.3656
eV/atom
校正后总能量
-38.1394
eV
原始总能量
-38.1394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
17.4082
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3_1163_spg148

分解产物

NdHo2 Ca Nd

计算时间

2022-05-04 07:31:50.084528

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: agm003723969).

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 agm003723969
data_agm003723969
_cell_length_a     6.22370
_cell_length_b     6.22370
_cell_length_c     12.32658
_cell_angle_alpha  75.37745
_cell_angle_beta   75.37745
_cell_angle_gamma  60.00000
_cell_volume       395.53669
_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 0.33313 0.33313 0.00062 1.00000
  Ca2 Ca 0.66681 0.66681 0.99956 1.00000
  Nd1 Nd 0.09693 0.41795 0.73443 1.00000
  Nd2 Nd 0.75070 0.09693 0.73443 1.00000
  Nd3 Nd 0.58205 0.24930 0.26557 1.00000
  Nd4 Nd 0.24930 0.90307 0.26557 1.00000
  Nd5 Nd 0.90307 0.58205 0.26557 1.00000
  Nd6 Nd 0.41795 0.75070 0.73443 1.00000
  Ho1 Ho 0.16639 0.16639 0.50084 1.00000
  Ho2 Ho 0.83361 0.83361 0.49916 1.00000
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