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CaSmNCl

Alexandria ALEX

Alex-ID: agm005201855 · 空间群: R3m (#160)

基础信息

化学式
CaSmNCl
Alex-ID
agm005201855
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
78.58
ų
晶胞参数 a
3.6346
Å
晶胞参数 b
3.6345
Å
晶胞参数 c
7.1823
Å
α 角
90.00
°
β 角
104.66
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaSmNCl
Ca
1.00 · 25.0%
Sm
1.00 · 25.0%
N
1.00 · 25.0%
Cl
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1422
eV/atom
形成能
-1.7377
eV/atom
校正后总能量
-22.8825
eV
原始总能量
-22.8825
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3908
eV
费米能级态密度
1.0076
总磁矩
0.7638
μB

其他信息

原型 ID

ABCD_1534_spg160

分解产物

CaCl2 SmN Ca

计算时间

2022-08-07 14:47:56.479597

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: agm005201855).

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 agm005201855
data_agm005201855
_cell_length_a     3.63463
_cell_length_b     3.63453
_cell_length_c     7.18228
_cell_angle_alpha  89.99855
_cell_angle_beta   104.65753
_cell_angle_gamma  119.99802
_cell_volume       78.58414
_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 0.09615 0.94600 0.05748 1.00000
  Sm1 Sm 0.51077 0.15334 0.67932 1.00000
  N1 N 0.30628 0.55107 0.87268 1.00000
  Cl1 Cl 0.96470 0.38039 0.36018 1.00000
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