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Hf(Mn3Tc)2

Alexandria ALEX

Alex-ID: agm005796366 · Space group: Immm (#71)

Basic Information

Formula
Hf(Mn3Tc)2
Alex-ID
agm005796366
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.65
ų
Cell a
2.7484
Å
Cell b
6.6555
Å
Cell c
7.3735
Å
α angle
116.83
°
β angle
100.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Mn3Tc)2
Hf
1.00 · 11.1%
Mn
6.00 · 66.7%
Tc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3548
eV/atom
Formation energy
0.2140
eV/atom
Corrected total energy
-83.7768
eV
Raw total energy
-83.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
12.2662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

HfMn2 Mn2Tc

Computed at

2023-07-08 18:05:57.257811

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: agm005796366).

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 agm005796366
data_agm005796366
_cell_length_a     2.74841
_cell_length_b     6.65549
_cell_length_c     7.37352
_cell_angle_alpha  116.82776
_cell_angle_beta   100.86067
_cell_angle_gamma  90.00000
_cell_volume       117.64556
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.68215 0.01211 0.36321 1.00000
  Mn2 Mn 0.31785 0.98789 0.63679 1.00000
  Mn3 Mn 0.31785 0.64890 0.63679 1.00000
  Mn4 Mn 0.50000 0.33386 1.00000 1.00000
  Mn5 Mn 0.50000 0.66614 1.00000 1.00000
  Mn6 Mn 0.68215 0.35110 0.36321 1.00000
  Tc1 Tc 0.85695 0.35798 0.71595 1.00000
  Tc2 Tc 0.14305 0.64202 0.28404 1.00000
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