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TaMn3H

Alexandria ALEX

Alex-ID: agm006644499 · 空间群: C2/c (#15)

基础信息

化学式
TaMn3H
Alex-ID
agm006644499
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
108.03
ų
晶胞参数 a
4.8491
Å
晶胞参数 b
4.8489
Å
晶胞参数 c
5.1855
Å
α 角
95.90
°
β 角
95.91
°
γ 角
115.46
°

组成

元素组成(原子分数)
组成信息
化学式
TaMn3H
Ta
2.00 · 20.0%
Mn
6.00 · 60.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1654
eV/atom
形成能
-0.0148
eV/atom
校正后总能量
-85.3502
eV
原始总能量
-85.3502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
7.6767
总磁矩
7.6882
μB

其他信息

原型 ID

ABC3_7209_spg15

分解产物

TaMn2 TaMnH6 Mn4H3

计算时间

2025-04-28 18:51:05

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: agm006644499).

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 agm006644499
data_agm006644499
_cell_length_a     4.84913
_cell_length_b     4.84894
_cell_length_c     5.18554
_cell_angle_alpha  95.90172
_cell_angle_beta   95.90674
_cell_angle_gamma  115.45889
_cell_volume       108.02578
_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
  Ta1 Ta 0.74667 0.75362 0.24990 1.00000
  Ta2 Ta 0.25333 0.24638 0.75010 1.00000
  Mn1 Mn 0.22888 0.73599 0.97580 1.00000
  Mn2 Mn 0.77112 0.26401 0.02420 1.00000
  Mn3 Mn 0.23608 0.72892 0.47570 1.00000
  Mn4 Mn 0.76392 0.27108 0.52430 1.00000
  Mn5 Mn 0.25194 0.24849 0.25022 1.00000
  Mn6 Mn 0.74806 0.75151 0.74978 1.00000
  H1 H 0.48175 0.01951 0.24949 1.00000
  H2 H 0.51825 0.98049 0.75051 1.00000
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