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Tm2Hf3Mn2

Alexandria ALEX

Alex-ID: agm009861364 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Hf3Mn2
Alex-ID
agm009861364
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.37
ų
Cell a
5.8186
Å
Cell b
5.8186
Å
Cell c
7.7746
Å
α angle
79.47
°
β angle
79.47
°
γ angle
33.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Hf3Mn2
Tm
2.00 · 28.6%
Hf
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.0716
eV/atom
Corrected total energy
-56.6411
eV
Raw total energy
-56.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.3040
Total magnetisation
0.5088
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

HfMn2 Tm Hf

Computed at

2024-03-30 05:22:07

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: agm009861364).

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 agm009861364
data_agm009861364
_cell_length_a     5.81862
_cell_length_b     5.81862
_cell_length_c     7.77456
_cell_angle_alpha  79.47230
_cell_angle_beta   79.47230
_cell_angle_gamma  33.17043
_cell_volume       141.37356
_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
  Tm1 Tm 0.11807 0.11807 0.57187 1.00000
  Tm2 Tm 0.88193 0.88193 0.42813 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.24626 0.24626 0.15747 1.00000
  Hf3 Hf 0.75374 0.75374 0.84253 1.00000
  Mn1 Mn 0.43232 0.43232 0.74755 1.00000
  Mn2 Mn 0.56768 0.56768 0.25245 1.00000
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