Na3CrH7

Alexandria ALEX

Alex-ID: agm005957748 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Na3CrH7

Alex-ID

agm005957748

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

111.28

Å³

晶胞参数 a

5.4474

晶胞参数 b

5.4474

晶胞参数 c

5.3355

α 角

59.82

β 角

59.82

γ 角

90.05

组成

元素组成（原子分数）

组成信息

化学式

Na3CrH7

3.00 · 27.3%

1.00 · 9.1%

7.00 · 63.6%

能量与稳定性

凸包上方能量

0.0198

eV/atom

形成能

-0.2060

eV/atom

校正后总能量

-38.5249

原始总能量

-38.5249

电子结构

间接带隙

1.5615

直接带隙

1.5708

费米能级态密度

-0.0001

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C7_104_spg8

分解产物

Na3CrH7

计算时间

2023-07-10 10:50:14.790610

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: agm005957748).

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 agm005957748
data_agm005957748
_cell_length_a     5.44740
_cell_length_b     5.44740
_cell_length_c     5.33549
_cell_angle_alpha  59.81627
_cell_angle_beta   59.81627
_cell_angle_gamma  90.05230
_cell_volume       111.27681
_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 0.72557 0.21374 0.53276 1.00000
  Na2 Na 0.45040 0.45040 0.06326 1.00000
  Na3 Na 0.21374 0.72557 0.53276 1.00000
  Cr1 Cr 0.96600 0.96600 0.02070 1.00000
  H1 H 0.15018 0.15018 0.09558 1.00000
  H2 H 0.69148 0.10780 0.13725 1.00000
  H3 H 0.04554 0.28452 0.66320 1.00000
  H4 H 0.10780 0.69148 0.13725 1.00000
  H5 H 0.70541 0.70541 0.46101 1.00000
  H6 H 0.28452 0.04554 0.66320 1.00000
  H7 H 0.78435 0.78435 0.94300 1.00000

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