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LaMn11NbH

Alexandria ALEX

Alex-ID: agm006791663 · 空间群: Imm2 (#44)

基础信息

化学式
LaMn11NbH
Alex-ID
agm006791663
元素数
4
位点数
14
空间群
Imm2 (#44)
晶系
orthorhombic
体积
176.31
ų
晶胞参数 a
6.4904
Å
晶胞参数 b
6.4904
Å
晶胞参数 c
6.4904
Å
α 角
135.91
°
β 角
97.37
°
γ 角
98.83
°

组成

元素组成(原子分数)
组成信息
化学式
LaMn11NbH
La
1.00 · 7.1%
Mn
11.00 · 78.6%
Nb
1.00 · 7.1%
H
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1463
eV/atom
形成能
0.0365
eV/atom
校正后总能量
-118.5906
eV
原始总能量
-118.5906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
13.2188
总磁矩
2.2535
μB

其他信息

原型 ID

ABCD11_2_spg44

分解产物

Mn2Nb LaH2 La Mn

计算时间

2025-05-27 12:53:33

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: agm006791663).

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 agm006791663
data_agm006791663
_cell_length_a     6.49039
_cell_length_b     6.49039
_cell_length_c     6.49039
_cell_angle_alpha  135.90823
_cell_angle_beta   97.36876
_cell_angle_gamma  98.83091
_cell_volume       176.31184
_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
  La1 La 0.49665 0.99665 0.50000 1.00000
  Mn1 Mn 0.26779 0.26779 0.00000 1.00000
  Mn2 Mn 0.72535 0.72535 0.00000 1.00000
  Mn3 Mn 0.27675 0.50383 0.77292 1.00000
  Mn4 Mn 0.73091 0.50383 0.22708 1.00000
  Mn5 Mn 0.48982 0.49921 0.49432 1.00000
  Mn6 Mn 0.48982 0.99549 0.99060 1.00000
  Mn7 Mn 0.00489 0.49921 0.00940 1.00000
  Mn8 Mn 0.00489 0.99549 0.50568 1.00000
  Mn9 Mn 0.15018 0.65018 0.50000 1.00000
  Mn10 Mn 0.86701 0.99827 0.86874 1.00000
  Mn11 Mn 0.12953 0.99827 0.13126 1.00000
  Nb1 Nb 0.86823 0.36823 0.50000 1.00000
  H1 H 0.49776 0.49776 0.00000 1.00000
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