导航

HEAS Data Platform · 材料科学计算数据库

Ca2Pr7Nd12

Alexandria ALEX

Alex-ID: agm005671195 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ca2Pr7Nd12
Alex-ID
agm005671195
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
761.32
ų
晶胞参数 a
3.6802
Å
晶胞参数 b
15.4554
Å
晶胞参数 c
15.4554
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2Pr7Nd12
Ca
2.00 · 9.5%
Pr
7.00 · 33.3%
Nd
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.0464
eV/atom
形成能
0.0461
eV/atom
校正后总能量
-93.7915
eV
原始总能量
-93.7915
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
31.1232
总磁矩
0.0002
μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

PrNd2 Ca Pr

计算时间

2023-06-21 06:42:14.329517

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: agm005671195).

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 agm005671195
data_agm005671195
_cell_length_a     3.68022
_cell_length_b     15.45540
_cell_length_c     15.45540
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.31625
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  Pr1 Pr 0.00000 0.33333 0.66667 1.00000
  Pr2 Pr 0.00000 0.04591 0.81156 1.00000
  Pr3 Pr 0.00000 0.76566 0.95409 1.00000
  Pr4 Pr 0.00000 0.18844 0.23434 1.00000
  Pr5 Pr 0.50000 0.61989 0.52002 1.00000
  Pr6 Pr 0.50000 0.90013 0.38011 1.00000
  Pr7 Pr 0.50000 0.47998 0.09987 1.00000
  Nd1 Nd 0.50000 0.87138 0.58966 1.00000
  Nd2 Nd 0.50000 0.71828 0.12862 1.00000
  Nd3 Nd 0.50000 0.41034 0.28172 1.00000
  Nd4 Nd 0.50000 0.26710 0.83675 1.00000
  Nd5 Nd 0.50000 0.56965 0.73290 1.00000
  Nd6 Nd 0.50000 0.16325 0.43035 1.00000
  Nd7 Nd 0.00000 0.08358 0.59673 1.00000
  Nd8 Nd 0.00000 0.51315 0.91642 1.00000
  Nd9 Nd 0.00000 0.40327 0.48685 1.00000
  Nd10 Nd 0.00000 0.78994 0.74449 1.00000
  Nd11 Nd 0.00000 0.95455 0.21006 1.00000
  Nd12 Nd 0.00000 0.25551 0.04545 1.00000
获取直接链接