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Hf4MnTc3

Alexandria ALEX

Alex-ID: agm006003286 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf4MnTc3
Alex-ID
agm006003286
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.54
ų
Cell a
3.2699
Å
Cell b
3.2699
Å
Cell c
12.9569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4MnTc3
Mn
1.00 · 12.5%
Hf
4.00 · 50.0%
Tc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-83.1977
eV
Raw total energy
-83.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
9.2242
Total magnetisation
2.3381
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Hf6MnTc5 Hf5Tc4 HfMn2

Computed at

2023-09-30 07:09:16.607860

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: agm006003286).

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 agm006003286
data_agm006003286
_cell_length_a     3.26990
_cell_length_b     3.26990
_cell_length_c     12.95690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.53815
_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 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.87379 1.00000
  Hf2 Hf 0.00000 0.00000 0.12621 1.00000
  Hf3 Hf 0.00000 0.00000 0.37470 1.00000
  Hf4 Hf 0.00000 0.00000 0.62530 1.00000
  Tc1 Tc 0.50000 0.50000 0.24498 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.50000 0.50000 0.75502 1.00000
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