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AcLa(MoN3)2

Alexandria ALEX

Alex-ID: agm017396453 · 空间群: C2/c (#15)

基础信息

化学式
AcLa(MoN3)2
Alex-ID
agm017396453
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
350.19
ų
晶胞参数 a
7.5588
Å
晶胞参数 b
7.5588
Å
晶胞参数 c
6.5167
Å
α 角
75.89
°
β 角
75.89
°
γ 角
86.33
°

组成

元素组成(原子分数)
组成信息
化学式
AcLa(MoN3)2
Ac
2.00 · 10.0%
La
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0378
eV/atom
形成能
-1.0921
eV/atom
校正后总能量
-178.6685
eV
原始总能量
-178.6685
eV

电子结构

间接带隙
2.0932
eV
直接带隙
2.1820
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

AcLa(MoN3)2

计算时间

2024-11-08 02:46:58.972607

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: agm017396453).

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 agm017396453
data_agm017396453
_cell_length_a     7.55877
_cell_length_b     7.55877
_cell_length_c     6.51671
_cell_angle_alpha  75.88823
_cell_angle_beta   75.88823
_cell_angle_gamma  86.32614
_cell_volume       350.19403
_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
  Ac1 Ac 0.90545 0.09455 0.75000 1.00000
  Ac2 Ac 0.09455 0.90545 0.25000 1.00000
  La1 La 0.31265 0.68735 0.75000 1.00000
  La2 La 0.68735 0.31265 0.25000 1.00000
  Mo1 Mo 0.79619 0.62129 0.76127 1.00000
  Mo2 Mo 0.37871 0.20381 0.73873 1.00000
  Mo3 Mo 0.20381 0.37871 0.23873 1.00000
  Mo4 Mo 0.62129 0.79619 0.26127 1.00000
  N1 N 0.99955 0.76838 0.66204 1.00000
  N2 N 0.23162 0.00045 0.83796 1.00000
  N3 N 0.00045 0.23162 0.33796 1.00000
  N4 N 0.76838 0.99955 0.16204 1.00000
  N5 N 0.86455 0.39180 0.86142 1.00000
  N6 N 0.60820 0.13545 0.63858 1.00000
  N7 N 0.13545 0.60820 0.13858 1.00000
  N8 N 0.39180 0.86455 0.36142 1.00000
  N9 N 0.66880 0.64237 0.52331 1.00000
  N10 N 0.35763 0.33120 0.97669 1.00000
  N11 N 0.33120 0.35763 0.47669 1.00000
  N12 N 0.64237 0.66880 0.02331 1.00000
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