Mg2NpH8Pt

Alexandria ALEX

Alex-ID: agm007235086 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Mg2NpH8Pt

Alex-ID

agm007235086

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

109.35

Å³

晶胞参数 a

4.3363

晶胞参数 b

4.3363

晶胞参数 c

6.7149

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Mg2NpH8Pt

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.2115

eV/atom

形成能

-0.1486

eV/atom

校正后总能量

-49.9189

原始总能量

-49.9189

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5300

总磁矩

4.5763

μB

其他信息

原型 ID

ABC2D8_188_spg12

分解产物

Mg2H4Pt MgH6Pt MgNpH5 NpH3

计算时间

2024-01-28 14:39:10.620035

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: agm007235086).

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 agm007235086
data_agm007235086
_cell_length_a     4.33626
_cell_length_b     4.33626
_cell_length_c     6.71493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.34605
_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 0.66667 0.33333 0.17260 1.00000
  Mg2 Mg 0.33333 0.66667 0.82740 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83104 0.66208 0.80661 1.00000
  H2 H 0.33792 0.16896 0.80661 1.00000
  H3 H 0.83104 0.16896 0.80661 1.00000
  H4 H 0.16896 0.33792 0.19339 1.00000
  H5 H 0.66208 0.83104 0.19339 1.00000
  H6 H 0.16896 0.83104 0.19339 1.00000
  H7 H 0.66667 0.33333 0.45610 1.00000
  H8 H 0.33333 0.66667 0.54390 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000

获取直接链接