PaGa2NiH8

Alexandria ALEX

Alex-ID: agm007227553 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PaGa2NiH8

Alex-ID

agm007227553

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

104.42

Å³

晶胞参数 a

4.2452

晶胞参数 b

6.2601

晶胞参数 c

6.1997

α 角

105.57

β 角

82.45

γ 角

138.56

组成

元素组成（原子分数）

组成信息

化学式

PaGa2NiH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1526

eV/atom

形成能

-0.1008

eV/atom

校正后总能量

-48.4690

原始总能量

-48.4690

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

3.9106

总磁矩

0.0094

μB

其他信息

原型 ID

ABC2D8_382_spg2

分解产物

PaH4 GaH9 GaH6 Ga3Ni2

计算时间

2024-01-28 17:37:15.001671

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: agm007227553).

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 agm007227553
data_agm007227553
_cell_length_a     4.24523
_cell_length_b     6.26005
_cell_length_c     6.19969
_cell_angle_alpha  105.57073
_cell_angle_beta   82.44529
_cell_angle_gamma  138.55699
_cell_volume       104.41722
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.41570 0.95216 0.19237 1.00000
  Ga2 Ga 0.58430 0.04784 0.80763 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12581 0.06131 0.66305 1.00000
  H2 H 0.00044 0.59316 0.25290 1.00000
  H3 H 0.67857 0.63384 0.86901 1.00000
  H4 H 0.87419 0.93869 0.33695 1.00000
  H5 H 0.99956 0.40684 0.74710 1.00000
  H6 H 0.32143 0.36616 0.13099 1.00000
  H7 H 0.76052 0.28011 0.42722 1.00000
  H8 H 0.23948 0.71989 0.57278 1.00000

获取直接链接