NaGeH4

Alexandria ALEX

Alex-ID: agm094884436 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaGeH4

Alex-ID

agm094884436

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

351.31

Å³

晶胞参数 a

6.8096

晶胞参数 b

6.8084

晶胞参数 c

7.6426

α 角

84.84

β 角

95.18

γ 角

92.07

组成

元素组成（原子分数）

组成信息

化学式

NaGeH4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-0.0783

eV/atom

校正后总能量

-77.4594

原始总能量

-77.4594

电子结构

间接带隙

2.6716

直接带隙

2.6716

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_4900_spg1

分解产物

NaH7 Ge NaH

计算时间

2025-05-28 01:57:54

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: agm094884436).

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

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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 agm094884436
data_agm094884436
_cell_length_a     6.80956
_cell_length_b     6.80836
_cell_length_c     7.64264
_cell_angle_alpha  84.84035
_cell_angle_beta   95.18440
_cell_angle_gamma  92.06912
_cell_volume       351.30885
_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
  Na1 Na 0.09267 0.99979 0.83761 1.00000
  Na2 Na 0.00193 0.90999 0.33664 1.00000
  Na3 Na 0.70823 0.25901 0.99464 1.00000
  Na4 Na 0.74510 0.29501 0.49516 1.00000
  Ge1 Ge 0.33901 0.17362 0.21503 1.00000
  Ge2 Ge 0.50689 0.84098 0.69795 1.00000
  Ge3 Ge 0.16028 0.48801 0.19927 1.00000
  Ge4 Ge 0.82467 0.66858 0.71337 1.00000
  H1 H 0.36411 0.19686 0.00511 1.00000
  H2 H 0.33925 0.81869 0.54900 1.00000
  H3 H 0.17140 0.65022 0.04401 1.00000
  H4 H 0.80278 0.64156 0.50379 1.00000
  H5 H 0.55006 0.29869 0.24614 1.00000
  H6 H 0.39960 0.79790 0.87008 1.00000
  H7 H 0.20752 0.60314 0.36643 1.00000
  H8 H 0.70431 0.45440 0.74584 1.00000
  H9 H 0.53762 0.07137 0.69406 1.00000
  H10 H 0.65590 0.78051 0.14458 1.00000
  H11 H 0.26010 0.40212 0.72856 1.00000
  H12 H 0.93121 0.45174 0.20381 1.00000
  H13 H 0.92409 0.04528 0.06024 1.00000
  H14 H 0.95651 0.07729 0.56075 1.00000
  H15 H 0.20954 0.35102 0.65234 1.00000
  H16 H 0.60721 0.72422 0.21951 1.00000

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