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Ca2SmHf3N6

Alexandria ALEX

Alex-ID: agm034741556 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ca2SmHf3N6
Alex-ID
agm034741556
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
159.37
ų
晶胞参数 a
7.5381
Å
晶胞参数 b
7.5381
Å
晶胞参数 c
6.8002
Å
α 角
74.93
°
β 角
105.07
°
γ 角
154.66
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2SmHf3N6
Ca
2.00 · 16.7%
Sm
1.00 · 8.3%
Hf
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-1.8181
eV/atom
校正后总能量
-108.1199
eV
原始总能量
-108.1199
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
2.6013
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_376_spg12

分解产物

CaSmHf2N4 Ca3SmHf4N8

计算时间

2025-01-18 15:15:04

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: agm034741556).

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 agm034741556
data_agm034741556
_cell_length_a     7.53811
_cell_length_b     7.53811
_cell_length_c     6.80016
_cell_angle_alpha  74.93432
_cell_angle_beta   105.06568
_cell_angle_gamma  154.66460
_cell_volume       159.37382
_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 0.16836 0.83164 0.83745 1.00000
  Ca2 Ca 0.83164 0.16836 0.16255 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.16853 0.83147 0.33171 1.00000
  Hf3 Hf 0.83147 0.16853 0.66829 1.00000
  N1 N 0.67450 0.32550 0.56437 1.00000
  N2 N 0.34149 0.65851 0.89438 1.00000
  N3 N 0.32550 0.67450 0.43563 1.00000
  N4 N 0.00693 0.99307 0.23083 1.00000
  N5 N 0.99307 0.00693 0.76917 1.00000
  N6 N 0.65851 0.34149 0.10562 1.00000
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