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Ca(NdPb)3

Alexandria ALEX

Alex-ID: agm003545926 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ca(NdPb)3
Alex-ID
agm003545926
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
492.09
ų
晶胞参数 a
8.1072
Å
晶胞参数 b
8.1072
Å
晶胞参数 c
8.0620
Å
α 角
88.47
°
β 角
88.47
°
γ 角
111.61
°

组成

元素组成（原子分数）
组成信息
化学式
Ca(NdPb)3
Ca
2.00 · 14.3%
Nd
6.00 · 42.9%
Pb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2721
eV/atom
形成能
-0.3011
eV/atom
校正后总能量
-59.1035
eV
原始总能量
-59.1035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0467
eV
费米能级态密度
6.9778
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_316_spg12

分解产物

Nd5Pb4 Ca2Pb Ca3(NdPb2)2

计算时间

2022-03-23 08:46:04.359233

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: agm003545926).

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 agm003545926
data_agm003545926
_cell_length_a     8.10715
_cell_length_b     8.10715
_cell_length_c     8.06201
_cell_angle_alpha  88.46968
_cell_angle_beta   88.46968
_cell_angle_gamma  111.60759
_cell_volume       492.09060
_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 0.71053 0.71053 0.91394 1.00000
  Ca2 Ca 0.28947 0.28947 0.08606 1.00000
  Nd1 Nd 0.63051 0.63051 0.36729 1.00000
  Nd2 Nd 0.15232 0.84768 0.50000 1.00000
  Nd3 Nd 0.84768 0.15232 0.50000 1.00000
  Nd4 Nd 0.22092 0.77908 0.00000 1.00000
  Nd5 Nd 0.77908 0.22092 0.00000 1.00000
  Nd6 Nd 0.36949 0.36949 0.63271 1.00000
  Pb1 Pb 0.94216 0.94216 0.19427 1.00000
  Pb2 Pb 0.84235 0.49357 0.68015 1.00000
  Pb3 Pb 0.49357 0.84235 0.68015 1.00000
  Pb4 Pb 0.15765 0.50643 0.31985 1.00000
  Pb5 Pb 0.50643 0.15765 0.31985 1.00000
  Pb6 Pb 0.05784 0.05784 0.80573 1.00000
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