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Mn3Nb(H3Ru)4

Alexandria ALEX

Alex-ID: agm006752971 · 空间群: R3 (#146)

基础信息

化学式
Mn3Nb(H3Ru)4
Alex-ID
agm006752971
元素数
4
位点数
20
空间群
R3 (#146)
晶系
trigonal
体积
151.85
ų
晶胞参数 a
5.3472
Å
晶胞参数 b
5.3472
Å
晶胞参数 c
5.3472
Å
α 角
93.78
°
β 角
93.78
°
γ 角
93.78
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Nb(H3Ru)4
Mn
3.00 · 15.0%
Nb
1.00 · 5.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0905
eV/atom
形成能
-0.0101
eV/atom
校正后总能量
-113.7605
eV
原始总能量
-113.7605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1072
总磁矩
10.5539
μB

其他信息

原型 ID

AB3C4D12_192_spg146

分解产物

MnH2 Mn(H4Ru)2 NbH4Ru3 Mn2H3Ru

计算时间

2024-03-15 03:58:43.957510

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: agm006752971).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006752971
data_agm006752971
_cell_length_a     5.34722
_cell_length_b     5.34722
_cell_length_c     5.34722
_cell_angle_alpha  93.78278
_cell_angle_beta   93.78278
_cell_angle_gamma  93.78278
_cell_volume       151.84621
_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
  Mn1 Mn 0.60428 0.29702 0.98701 1.00000
  Mn2 Mn 0.29702 0.98701 0.60428 1.00000
  Mn3 Mn 0.98701 0.60428 0.29702 1.00000
  Nb1 Nb 0.96618 0.96618 0.96618 1.00000
  H1 H 0.43242 0.36480 0.69095 1.00000
  H2 H 0.95257 0.34002 0.02284 1.00000
  H3 H 0.02284 0.95257 0.34002 1.00000
  H4 H 0.34002 0.02284 0.95257 1.00000
  H5 H 0.49016 0.09514 0.32129 1.00000
  H6 H 0.32129 0.49016 0.09514 1.00000
  H7 H 0.09514 0.32129 0.49016 1.00000
  H8 H 0.72392 0.65130 0.99751 1.00000
  H9 H 0.99751 0.72392 0.65130 1.00000
  H10 H 0.65130 0.99751 0.72392 1.00000
  H11 H 0.69095 0.43242 0.36480 1.00000
  H12 H 0.36480 0.69095 0.43242 1.00000
  Ru1 Ru 0.80267 0.14343 0.47170 1.00000
  Ru2 Ru 0.14343 0.47170 0.80267 1.00000
  Ru3 Ru 0.47170 0.80267 0.14343 1.00000
  Ru4 Ru 0.64623 0.64623 0.64623 1.00000
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