Nd2GaNiH

Alexandria ALEX

Alex-ID: agm005001908 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Nd2GaNiH

Alex-ID

agm005001908

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

200.72

Å³

晶胞参数 a

4.2246

晶胞参数 b

6.1705

晶胞参数 c

7.9718

α 角

105.01

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

Nd2GaNiH

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0793

eV/atom

形成能

-0.4921

eV/atom

校正后总能量

-48.1160

原始总能量

-48.1160

电子结构

间接带隙

0.0000

直接带隙

0.0110

费米能级态密度

6.8427

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1570_spg11

分解产物

Nd2GaNi2 NdGa NdH2

计算时间

2022-08-04 07:18:19.447407

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: agm005001908).

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 agm005001908
data_agm005001908
_cell_length_a     4.22458
_cell_length_b     6.17053
_cell_length_c     7.97183
_cell_angle_alpha  105.00641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.72186
_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
  Nd1 Nd 0.75000 0.77267 0.58916 1.00000
  Nd2 Nd 0.75000 0.75954 0.03294 1.00000
  Nd3 Nd 0.25000 0.22733 0.41084 1.00000
  Nd4 Nd 0.25000 0.24046 0.96706 1.00000
  Ga1 Ga 0.25000 0.67707 0.29499 1.00000
  Ga2 Ga 0.75000 0.32293 0.70501 1.00000
  Ni1 Ni 0.25000 0.55753 0.76553 1.00000
  Ni2 Ni 0.75000 0.44247 0.23447 1.00000
  H1 H 0.25000 0.82970 0.83584 1.00000
  H2 H 0.75000 0.17030 0.16416 1.00000

获取直接链接