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La3MgN

Alexandria ALEX

Alex-ID: agm003107293 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
La3MgN
Alex-ID
agm003107293
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
558.67
ų
晶胞参数 a
26.0752
Å
晶胞参数 b
6.6306
Å
晶胞参数 c
10.3106
Å
α 角
90.00
°
β 角
161.74
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La3MgN
Mg
4.00 · 20.0%
N
4.00 · 20.0%
La
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1315
eV/atom
形成能
-0.5655
eV/atom
校正后总能量
-108.6270
eV
原始总能量
-108.6270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
19.8623
总磁矩
0.9420
μB

其他信息

原型 ID

ABC3_1198_spg14

分解产物

La3MgN

计算时间

2016-02-13 09:42:22

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: agm003107293).

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 agm003107293
data_agm003107293
_cell_length_a     26.07516
_cell_length_b     6.63057
_cell_length_c     10.31061
_cell_angle_alpha  90.00000
_cell_angle_beta   161.73586
_cell_angle_gamma  90.00000
_cell_volume       558.67434
_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
  Mg1 Mg 0.97926 0.16744 0.36759 1.00000
  Mg2 Mg 0.02074 0.83256 0.63241 1.00000
  Mg3 Mg 0.52074 0.66744 0.13241 1.00000
  Mg4 Mg 0.47926 0.33256 0.86759 1.00000
  N1 N 0.53098 0.74865 0.65544 1.00000
  N2 N 0.46902 0.25135 0.34456 1.00000
  N3 N 0.96902 0.24865 0.84456 1.00000
  N4 N 0.03098 0.75135 0.15544 1.00000
  La1 La 0.29497 0.92462 0.94710 1.00000
  La2 La 0.70503 0.07538 0.05290 1.00000
  La3 La 0.20503 0.42462 0.55290 1.00000
  La4 La 0.79497 0.57538 0.44710 1.00000
  La5 La 0.34993 0.41668 0.24433 1.00000
  La6 La 0.65007 0.58332 0.75567 1.00000
  La7 La 0.15007 0.91668 0.25567 1.00000
  La8 La 0.84993 0.08332 0.74433 1.00000
  La9 La 0.42729 0.87097 0.60658 1.00000
  La10 La 0.57271 0.12903 0.39342 1.00000
  La11 La 0.07271 0.37097 0.89342 1.00000
  La12 La 0.92729 0.62903 0.10658 1.00000
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