CaEr3Zr2N6

Alexandria ALEX

Alex-ID: agm045408248 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaEr3Zr2N6

Alex-ID

agm045408248

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

162.22

Å³

晶胞参数 a

5.8360

晶胞参数 b

5.8360

晶胞参数 c

5.8315

α 角

80.35

β 角

99.65

γ 角

60.08

组成

元素组成（原子分数）

组成信息

化学式

CaEr3Zr2N6

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-1.8614

eV/atom

校正后总能量

-102.8382

原始总能量

-102.8382

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3101

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Ca2ErZr3N6 Er5ZrN6

计算时间

2025-03-17 15:54:42

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: agm045408248).

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 agm045408248
data_agm045408248
_cell_length_a     5.83604
_cell_length_b     5.83604
_cell_length_c     5.83147
_cell_angle_alpha  80.35127
_cell_angle_beta   99.64873
_cell_angle_gamma  60.08415
_cell_volume       162.21799
_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 0.00000 1.00000
  Er1 Er 0.16519 0.16519 0.50000 1.00000
  Er2 Er 0.83481 0.83481 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.33304 0.33304 0.00000 1.00000
  Zr2 Zr 0.66696 0.66696 0.00000 1.00000
  N1 N 0.43224 0.91870 0.24269 1.00000
  N2 N 0.27047 0.72953 0.75838 1.00000
  N3 N 0.56776 0.08130 0.75731 1.00000
  N4 N 0.08130 0.56776 0.24269 1.00000
  N5 N 0.72953 0.27047 0.24162 1.00000
  N6 N 0.91870 0.43224 0.75731 1.00000

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