Mg(C4N3)2

Alexandria ALEX

Alex-ID: agm005290385 · 空间群: Pmna (#53)

Alexandria Database API

基础信息

化学式

Mg(C4N3)2

Alex-ID

agm005290385

元素数

位点数

空间群

Pmna (#53)

晶系

orthorhombic

体积

435.04

Å³

晶胞参数 a

5.3805

晶胞参数 b

7.5778

晶胞参数 c

10.6701

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg(C4N3)2

2.00 · 6.7%

16.00 · 53.3%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.2668

eV/atom

形成能

0.0510

eV/atom

校正后总能量

-244.6697

原始总能量

-244.6697

电子结构

间接带隙

2.9195

直接带隙

2.9195

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_36_spg53

分解产物

MgCN2 N2 C

计算时间

2023-05-14 00:47:24.028418

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: agm005290385).

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 agm005290385
data_agm005290385
_cell_length_a     5.38049
_cell_length_b     7.57775
_cell_length_c     10.67010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.04161
_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 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.60826 0.00000 0.75036 1.00000
  C2 C 0.60826 0.50000 0.74964 1.00000
  C3 C 0.39174 0.00000 0.24964 1.00000
  C4 C 0.39174 0.50000 0.25036 1.00000
  C5 C 0.41804 0.00000 0.66006 1.00000
  C6 C 0.41804 0.50000 0.83994 1.00000
  C7 C 0.58196 0.00000 0.33994 1.00000
  C8 C 0.58196 0.50000 0.16006 1.00000
  C9 C 0.31148 0.15761 0.61703 1.00000
  C10 C 0.31148 0.34239 0.88297 1.00000
  C11 C 0.68852 0.15761 0.38297 1.00000
  C12 C 0.31148 0.65761 0.88297 1.00000
  C13 C 0.68852 0.84239 0.38297 1.00000
  C14 C 0.68852 0.65761 0.11703 1.00000
  C15 C 0.31148 0.84239 0.61703 1.00000
  C16 C 0.68852 0.34239 0.11703 1.00000
  N1 N 0.21771 0.28618 0.57886 1.00000
  N2 N 0.21771 0.21382 0.92114 1.00000
  N3 N 0.78229 0.28618 0.42114 1.00000
  N4 N 0.21771 0.78618 0.92114 1.00000
  N5 N 0.78229 0.71382 0.42114 1.00000
  N6 N 0.78229 0.78618 0.07886 1.00000
  N7 N 0.21771 0.71382 0.57886 1.00000
  N8 N 0.78229 0.21382 0.07886 1.00000
  N9 N 0.76368 0.00000 0.82731 1.00000
  N10 N 0.76368 0.50000 0.67269 1.00000
  N11 N 0.23632 0.00000 0.17269 1.00000
  N12 N 0.23632 0.50000 0.32731 1.00000

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