Navigation

HEAS Data Platform · Materials Science Database

TaMn2H

Alexandria ALEX

Alex-ID: agm007378968 · Space group: Cccm (#66)

Basic Information

Formula
TaMn2H
Alex-ID
agm007378968
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
87.51
ų
Cell a
4.3956
Å
Cell b
4.3978
Å
Cell c
5.0328
Å
α angle
90.00
°
β angle
115.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn2H
Ta
2.00 · 25.0%
Mn
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-66.8848
eV
Raw total energy
-66.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.3476
Total magnetisation
5.8443
μB

Additional Information

Prototype ID

ABC2_379_spg2

Decomposition

TaMn2 TaMnH6 Mn4H3

Computed at

2025-05-28 06:12:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007378968).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007378968
data_agm007378968
_cell_length_a     4.39560
_cell_length_b     4.39782
_cell_length_c     5.03279
_cell_angle_alpha  90.00000
_cell_angle_beta   115.91494
_cell_angle_gamma  90.00000
_cell_volume       87.50623
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.84971 0.50000 0.67569 1.00000
  Mn2 Mn 0.67437 0.00000 0.32425 1.00000
  Mn3 Mn 0.32563 0.00000 0.67575 1.00000
  Mn4 Mn 0.15029 0.50000 0.32431 1.00000
  H1 H 0.50000 0.24976 0.50000 1.00000
  H2 H 0.50000 0.75024 0.50000 1.00000
Get direct link