Ca6Pd2N

Alexandria ALEX

Alex-ID: agm097490338 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Ca6Pd2N

Alex-ID

agm097490338

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

229.95

Å³

晶胞参数 a

4.8355

晶胞参数 b

4.8355

晶胞参数 c

9.8345

α 角

90.00

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

Ca6Pd2N

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1244

eV/atom

形成能

-0.5410

eV/atom

校正后总能量

-35.2196

原始总能量

-35.2196

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.5841

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_93_spg123

分解产物

Ca7Pd3 Ca3Pd2 Ca2N

计算时间

2025-04-07 03:08:16

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: agm097490338).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm097490338
data_agm097490338
_cell_length_a     4.83551
_cell_length_b     4.83551
_cell_length_c     9.83451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.95158
_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 0.00000 0.00000 0.73630 1.00000
  Ca2 Ca 0.00000 0.00000 0.26370 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Ca5 Ca 0.50000 0.00000 0.50000 1.00000
  Ca6 Ca 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.78076 1.00000
  Pd2 Pd 0.50000 0.50000 0.21924 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000

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