Navigation

HEAS Data Platform · Materials Science Database

Hf3TaMn4

Alexandria ALEX

Alex-ID: agm005996964 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf3TaMn4
Alex-ID
agm005996964
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.59
ų
Cell a
3.1327
Å
Cell b
3.1327
Å
Cell c
12.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3TaMn4
Mn
4.00 · 50.0%
Hf
3.00 · 37.5%
Ta
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-79.6990
eV
Raw total energy
-79.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.5369
Total magnetisation
2.1685
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

HfTa5Mn6 Hf HfMn2

Computed at

2023-09-30 05:30:46.222538

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: agm005996964).

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 agm005996964
data_agm005996964
_cell_length_a     3.13274
_cell_length_b     3.13274
_cell_length_c     12.59293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.58785
_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 0.00000 0.00000 0.88256 1.00000
  Mn2 Mn 0.00000 0.00000 0.11744 1.00000
  Mn3 Mn 0.00000 0.00000 0.37309 1.00000
  Mn4 Mn 0.00000 0.00000 0.62691 1.00000
  Hf1 Hf 0.50000 0.50000 0.24682 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.75318 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
Get direct link