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HoNpMn3Ga4

Alexandria ALEX

Alex-ID: agm085774056 · Space group: P6/mmm (#191)

Basic Information

Formula
HoNpMn3Ga4
Alex-ID
agm085774056
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
155.93
ų
Cell a
5.1461
Å
Cell b
5.1461
Å
Cell c
6.7991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpMn3Ga4
Ho
1.00 · 11.1%
Np
1.00 · 11.1%
Mn
3.00 · 33.3%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.1089
eV/atom
Corrected total energy
-58.1250
eV
Raw total energy
-58.1250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.8930
Total magnetisation
2.8719
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

NpMnGa Ho2MnGa6 Mn

Computed at

2025-02-23 03:41:13

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: agm085774056).

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 agm085774056
data_agm085774056
_cell_length_a     5.14609
_cell_length_b     5.14609
_cell_length_c     6.79906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.93176
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.80656 1.00000
  Ga2 Ga 0.66667 0.33333 0.19344 1.00000
  Ga3 Ga 0.66667 0.33333 0.80656 1.00000
  Ga4 Ga 0.33333 0.66667 0.19344 1.00000
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