KMnNiH4

Alexandria ALEX

Alex-ID: agm007656174 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KMnNiH4

Alex-ID

agm007656174

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

200.28

Å³

晶胞参数 a

4.4602

晶胞参数 b

5.1786

晶胞参数 c

8.6863

α 角

87.33

β 角

90.44

γ 角

92.13

组成

元素组成（原子分数）

组成信息

化学式

KMnNiH4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1600

eV/atom

形成能

-0.0737

eV/atom

校正后总能量

-59.0604

原始总能量

-59.0604

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

3.8754

总磁矩

7.4066

μB

其他信息

原型 ID

ABCD4_1072_spg11

分解产物

K(NiH2)4 Mn4H3 K2NiH6 Mn3Ni5

计算时间

2024-03-21 05:49:56

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: agm007656174).

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 agm007656174
data_agm007656174
_cell_length_a     4.46024
_cell_length_b     5.17860
_cell_length_c     8.68635
_cell_angle_alpha  87.33007
_cell_angle_beta   90.44080
_cell_angle_gamma  92.12983
_cell_volume       200.27573
_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
  K1 K 0.75221 0.74345 0.17626 1.00000
  K2 K 0.24779 0.25655 0.82374 1.00000
  Mn1 Mn 0.78326 0.85734 0.58313 1.00000
  Mn2 Mn 0.21674 0.14266 0.41687 1.00000
  Ni1 Ni 0.73923 0.36468 0.52254 1.00000
  Ni2 Ni 0.26077 0.63532 0.47746 1.00000
  H1 H 0.47784 0.42630 0.38767 1.00000
  H2 H 0.98881 0.55713 0.61348 1.00000
  H3 H 0.52216 0.57370 0.61233 1.00000
  H4 H 0.01119 0.44287 0.38652 1.00000
  H5 H 0.72715 0.15203 0.67470 1.00000
  H6 H 0.27285 0.84797 0.32530 1.00000
  H7 H 0.80958 0.09345 0.42764 1.00000
  H8 H 0.19042 0.90655 0.57236 1.00000

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