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Ho2(MnAl3)3

Alexandria ALEX

Alex-ID: agm024374550 · Space group: C2/c (#15)

Basic Information

Formula
Ho2(MnAl3)3
Alex-ID
agm024374550
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
471.36
ų
Cell a
7.5648
Å
Cell b
7.5648
Å
Cell c
10.5311
Å
α angle
68.78
°
β angle
68.78
°
γ angle
59.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(MnAl3)3
Ho
4.00 · 14.3%
Mn
6.00 · 21.4%
Al
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.3427
eV/atom
Corrected total energy
-150.3469
eV
Raw total energy
-150.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.3690
Total magnetisation
14.1699
μB

Additional Information

Prototype ID

A2B3C9_326_spg5

Decomposition

Ho(MnAl2)4 HoAl2 Mn4Al11

Computed at

2024-10-02 16:28:53.841039

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: agm024374550).

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 agm024374550
data_agm024374550
_cell_length_a     7.56476
_cell_length_b     7.56476
_cell_length_c     10.53112
_cell_angle_alpha  68.77756
_cell_angle_beta   68.77756
_cell_angle_gamma  59.35855
_cell_volume       471.35528
_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
  Ho1 Ho 0.75189 0.58832 0.25097 1.00000
  Ho2 Ho 0.24811 0.41168 0.74903 1.00000
  Ho3 Ho 0.41168 0.24811 0.24903 1.00000
  Ho4 Ho 0.58832 0.75189 0.75097 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.82574 0.34823 0.99750 1.00000
  Mn4 Mn 0.17426 0.65177 0.00250 1.00000
  Mn5 Mn 0.65177 0.17426 0.50250 1.00000
  Mn6 Mn 0.34823 0.82574 0.49750 1.00000
  Al1 Al 0.07975 0.70858 0.24845 1.00000
  Al2 Al 0.92025 0.29142 0.75155 1.00000
  Al3 Al 0.29142 0.92025 0.25155 1.00000
  Al4 Al 0.70858 0.07975 0.74845 1.00000
  Al5 Al 0.35444 0.52919 0.42299 1.00000
  Al6 Al 0.64556 0.47081 0.57701 1.00000
  Al7 Al 0.47081 0.64556 0.07701 1.00000
  Al8 Al 0.52919 0.35444 0.92299 1.00000
  Al9 Al 0.85958 0.14042 0.25000 1.00000
  Al10 Al 0.14042 0.85958 0.75000 1.00000
  Al11 Al 0.01661 0.18123 0.44336 1.00000
  Al12 Al 0.98339 0.81877 0.55664 1.00000
  Al13 Al 0.81877 0.98339 0.05664 1.00000
  Al14 Al 0.18123 0.01661 0.94336 1.00000
  Al15 Al 0.13875 0.30520 0.07305 1.00000
  Al16 Al 0.86125 0.69480 0.92695 1.00000
  Al17 Al 0.69480 0.86125 0.42695 1.00000
  Al18 Al 0.30520 0.13875 0.57305 1.00000
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