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Hf2Mn3

Alexandria ALEX

Alex-ID: agm007936734 · Space group: Cmce (#64)

Basic Information

Formula
Hf2Mn3
Alex-ID
agm007936734
Elements
2
Sites
10
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
153.62
ų
Cell a
5.2129
Å
Cell b
5.2129
Å
Cell c
6.5215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mn3
Hf
4.00 · 40.0%
Mn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1299
eV/atom
Corrected total energy
-96.1297
eV
Raw total energy
-96.1296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1203
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3_781_spg64

Decomposition

HfMn2 Hf

Computed at

2024-05-14 15:08:49.201734

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: agm007936734).

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 agm007936734
data_agm007936734
_cell_length_a     5.21290
_cell_length_b     5.21290
_cell_length_c     6.52151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.90912
_cell_volume       153.61551
_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 0.82970 0.17030 0.59776 1.00000
  Hf2 Hf 0.17030 0.82970 0.40224 1.00000
  Hf3 Hf 0.67030 0.32970 0.09776 1.00000
  Hf4 Hf 0.32970 0.67030 0.90224 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.83096 0.66904 0.75000 1.00000
  Mn4 Mn 0.66904 0.83096 0.25000 1.00000
  Mn5 Mn 0.33096 0.16904 0.75000 1.00000
  Mn6 Mn 0.16904 0.33096 0.25000 1.00000
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