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Hf3Mn7Be2

Alexandria ALEX

Alex-ID: agm024686309 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Mn7Be2
Alex-ID
agm024686309
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.61
ų
Cell a
8.2135
Å
Cell b
8.2135
Å
Cell c
8.2135
Å
α angle
34.02
°
β angle
34.02
°
γ angle
34.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mn7Be2
Hf
3.00 · 25.0%
Mn
7.00 · 58.3%
Be
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-103.9648
eV
Raw total energy
-103.9648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4122
Total magnetisation
1.8666
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

MnBe2 HfMn2

Computed at

2025-05-15 14:38:04

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: agm024686309).

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 agm024686309
data_agm024686309
_cell_length_a     8.21354
_cell_length_b     8.21354
_cell_length_c     8.21354
_cell_angle_alpha  34.02027
_cell_angle_beta   34.02027
_cell_angle_gamma  34.02027
_cell_volume       154.61259
_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
  Hf2 Hf 0.14076 0.14076 0.14076 1.00000
  Hf3 Hf 0.85924 0.85924 0.85924 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.07551 0.58158 0.58158 1.00000
  Mn3 Mn 0.58158 0.58158 0.07551 1.00000
  Mn4 Mn 0.58158 0.07551 0.58158 1.00000
  Mn5 Mn 0.92449 0.41842 0.41842 1.00000
  Mn6 Mn 0.41842 0.92449 0.41842 1.00000
  Mn7 Mn 0.41842 0.41842 0.92449 1.00000
  Be1 Be 0.33395 0.33395 0.33395 1.00000
  Be2 Be 0.66605 0.66605 0.66605 1.00000
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