NbFe(H2Pt)4

Alexandria ALEX

Alex-ID: agm006828096 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NbFe(H2Pt)4

Alex-ID

agm006828096

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

148.43

Å³

晶胞参数 a

4.6750

晶胞参数 b

4.6752

晶胞参数 c

7.7649

α 角

111.93

β 角

90.35

γ 角

107.88

组成

元素组成（原子分数）

组成信息

化学式

NbFe(H2Pt)4

1.00 · 7.1%

8.00 · 57.1%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.1099

eV/atom

形成能

-0.1121

eV/atom

校正后总能量

-70.3723

原始总能量

-70.3723

电子结构

间接带隙

0.0000

直接带隙

0.0463

费米能级态密度

4.1544

总磁矩

3.0092

μB

其他信息

原型 ID

ABC4D8_570_spg2

分解产物

Fe11Pt13 H10Pt FeH NbPt3

计算时间

2024-03-26 09:39:10.094408

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: agm006828096).

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 agm006828096
data_agm006828096
_cell_length_a     4.67503
_cell_length_b     4.67518
_cell_length_c     7.76493
_cell_angle_alpha  111.92664
_cell_angle_beta   90.34721
_cell_angle_gamma  107.87751
_cell_volume       148.42978
_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
  Nb1 Nb 0.24998 0.28574 0.67852 1.00000
  Fe1 Fe 0.74998 0.78596 0.67881 1.00000
  H1 H 0.44401 0.37183 0.44844 1.00000
  H2 H 0.05591 0.19950 0.90865 1.00000
  H3 H 0.54577 0.68894 0.90858 1.00000
  H4 H 0.59720 0.27066 0.04436 1.00000
  H5 H 0.95431 0.88249 0.44850 1.00000
  H6 H 0.43674 0.76622 0.31289 1.00000
  H7 H 0.90281 0.30068 0.31274 1.00000
  H8 H 0.06339 0.80505 0.04425 1.00000
  Pt1 Pt 0.20414 0.64217 0.47025 1.00000
  Pt2 Pt 0.70405 0.14208 0.47009 1.00000
  Pt3 Pt 0.29580 0.92927 0.88689 1.00000
  Pt4 Pt 0.79592 0.42940 0.88703 1.00000

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