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Ca2Pr2Nd15

Alexandria ALEX

Alex-ID: agm005550436 · 空间群: R-3m (#166)

基础信息

化学式
Ca2Pr2Nd15
Alex-ID
agm005550436
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
712.25
ų
晶胞参数 a
9.0260
Å
晶胞参数 b
9.0260
Å
晶胞参数 c
9.0260
Å
α 角
81.30
°
β 角
81.30
°
γ 角
81.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Pr2Nd15
Ca
2.00 · 10.5%
Pr
2.00 · 10.5%
Nd
15.00 · 78.9%

能量与稳定性

凸包上方能量
0.2345
eV/atom
形成能
0.2344
eV/atom
校正后总能量
-80.7044
eV
原始总能量
-80.7044
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
29.9015
总磁矩
0.0005
μB

其他信息

原型 ID

A2B2C15_9_spg166

分解产物

PrNd2 Ca Nd

计算时间

2023-05-30 21:32:02.602341

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: agm005550436).

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 agm005550436
data_agm005550436
_cell_length_a     9.02596
_cell_length_b     9.02596
_cell_length_c     9.02596
_cell_angle_alpha  81.29584
_cell_angle_beta   81.29584
_cell_angle_gamma  81.29584
_cell_volume       712.25222
_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 0.66759 0.66759 0.66759 1.00000
  Ca2 Ca 0.33241 0.33241 0.33241 1.00000
  Pr1 Pr 0.90761 0.90761 0.90761 1.00000
  Pr2 Pr 0.09239 0.09239 0.09239 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.29833 1.00000 0.70167 1.00000
  Nd5 Nd 0.70167 0.29833 0.00000 1.00000
  Nd6 Nd 1.00000 0.70167 0.29833 1.00000
  Nd7 Nd 0.29833 0.70167 1.00000 1.00000
  Nd8 Nd 0.00000 0.29833 0.70167 1.00000
  Nd9 Nd 0.70167 0.00000 0.29833 1.00000
  Nd10 Nd 0.36365 0.85133 0.36365 1.00000
  Nd11 Nd 0.36365 0.36365 0.85133 1.00000
  Nd12 Nd 0.85133 0.36365 0.36365 1.00000
  Nd13 Nd 0.63635 0.14867 0.63635 1.00000
  Nd14 Nd 0.63635 0.63635 0.14867 1.00000
  Nd15 Nd 0.14867 0.63635 0.63635 1.00000
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