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Mn2NbTlH6

Alexandria ALEX

Alex-ID: agm007691830 · 空间群: C2/m (#12)

基础信息

化学式
Mn2NbTlH6
Alex-ID
agm007691830
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
94.48
ų
晶胞参数 a
6.7065
Å
晶胞参数 b
6.7065
Å
晶胞参数 c
7.0491
Å
α 角
39.99
°
β 角
140.01
°
γ 角
150.80
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2NbTlH6
Mn
2.00 · 20.0%
Nb
1.00 · 10.0%
Tl
1.00 · 10.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3019
eV/atom
形成能
0.1417
eV/atom
校正后总能量
-48.7970
eV
原始总能量
-48.7970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
3.4667
总磁矩
3.2469
μB

其他信息

原型 ID

ABC2D6_229_spg12

分解产物

Mn4H3 NbH2 Tl TlH3

计算时间

2025-04-29 17:38:27

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: agm007691830).

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 agm007691830
data_agm007691830
_cell_length_a     6.70646
_cell_length_b     6.70646
_cell_length_c     7.04912
_cell_angle_alpha  39.98991
_cell_angle_beta   140.01009
_cell_angle_gamma  150.80269
_cell_volume       94.48008
_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 0.23176 0.76824 0.11226 1.00000
  Mn2 Mn 0.76824 0.23176 0.88774 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  H1 H 0.08472 0.42108 0.42431 1.00000
  H2 H 0.57892 0.91528 0.42431 1.00000
  H3 H 0.60947 0.39053 0.81482 1.00000
  H4 H 0.91528 0.57892 0.57569 1.00000
  H5 H 0.42108 0.08472 0.57569 1.00000
  H6 H 0.39053 0.60947 0.18518 1.00000
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