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Hf3Mn7Cr2

Alexandria ALEX

Alex-ID: agm005622015 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Mn7Cr2
Alex-ID
agm005622015
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.36
ų
Cell a
4.9682
Å
Cell b
4.9682
Å
Cell c
8.2504
Å
α angle
72.48
°
β angle
72.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mn7Cr2
Hf
3.00 · 25.0%
Mn
7.00 · 58.3%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-114.8176
eV
Raw total energy
-114.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
12.6412
Total magnetisation
5.2543
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

MnCr15 HfMn2 Mn

Computed at

2023-06-13 05:33:29.022227

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: agm005622015).

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 agm005622015
data_agm005622015
_cell_length_a     4.96818
_cell_length_b     4.96818
_cell_length_c     8.25043
_cell_angle_alpha  72.47718
_cell_angle_beta   72.47717
_cell_angle_gamma  60.00000
_cell_volume       165.35905
_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 0.85737 0.85737 0.42790 1.00000
  Hf3 Hf 0.14263 0.14263 0.57210 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.92026 0.41491 0.24991 1.00000
  Mn3 Mn 0.41491 0.92026 0.24991 1.00000
  Mn4 Mn 0.41491 0.41491 0.24991 1.00000
  Mn5 Mn 0.07974 0.58509 0.75009 1.00000
  Mn6 Mn 0.58509 0.58509 0.75009 1.00000
  Mn7 Mn 0.58509 0.07974 0.75009 1.00000
  Cr1 Cr 0.66634 0.66634 0.00097 1.00000
  Cr2 Cr 0.33366 0.33366 0.99903 1.00000
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