导航

HEAS Data Platform · 材料科学计算数据库

Ca3PmNi2

Alexandria ALEX

Alex-ID: agm005815519 · 空间群: C2/m (#12)

基础信息

化学式
Ca3PmNi2
Alex-ID
agm005815519
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
338.83
ų
晶胞参数 a
3.9973
Å
晶胞参数 b
8.7530
Å
晶胞参数 c
10.4203
Å
α 角
74.59
°
β 角
78.94
°
γ 角
76.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3PmNi2
Ca
6.00 · 50.0%
Pm
2.00 · 16.7%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-0.1571
eV/atom
校正后总能量
-46.5348
eV
原始总能量
-46.5348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0532
eV
费米能级态密度
8.7009
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1487_spg12

分解产物

Ca2Ni PmNi Ca

计算时间

2023-08-07 07:49:54.205286

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: agm005815519).

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 agm005815519
data_agm005815519
_cell_length_a     3.99728
_cell_length_b     8.75295
_cell_length_c     10.42032
_cell_angle_alpha  74.58703
_cell_angle_beta   78.94203
_cell_angle_gamma  76.80070
_cell_volume       338.83337
_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 0.15713 0.93509 0.75066 1.00000
  Ca2 Ca 0.84287 0.06491 0.24934 1.00000
  Ca3 Ca 0.41160 0.23674 0.94007 1.00000
  Ca4 Ca 0.58840 0.76326 0.05993 1.00000
  Ca5 Ca 0.58628 0.26941 0.55803 1.00000
  Ca6 Ca 0.41372 0.73059 0.44197 1.00000
  Pm1 Pm 0.83017 0.58485 0.75481 1.00000
  Pm2 Pm 0.16983 0.41515 0.24519 1.00000
  Ni1 Ni 0.23711 0.57708 0.94871 1.00000
  Ni2 Ni 0.76289 0.42292 0.05129 1.00000
  Ni3 Ni 0.76534 0.92272 0.54659 1.00000
  Ni4 Ni 0.23466 0.07728 0.45341 1.00000
获取直接链接