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Ho4Zr4Mn3

Alexandria ALEX

Alex-ID: agm008909650 · Space group: C2/m (#12)

Basic Information

Formula
Ho4Zr4Mn3
Alex-ID
agm008909650
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.42
ų
Cell a
6.0594
Å
Cell b
6.0594
Å
Cell c
13.0261
Å
α angle
73.11
°
β angle
73.11
°
γ angle
32.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Zr4Mn3
Ho
4.00 · 36.4%
Zr
4.00 · 36.4%
Mn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-78.8984
eV
Raw total energy
-78.8984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.3694
Total magnetisation
0.8892
μB

Additional Information

Prototype ID

A3B4C4_142_spg12

Decomposition

ZrMn2 Ho Zr

Computed at

2024-03-07 02:57:32.096544

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: agm008909650).

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 agm008909650
data_agm008909650
_cell_length_a     6.05941
_cell_length_b     6.05941
_cell_length_c     13.02614
_cell_angle_alpha  73.10737
_cell_angle_beta   73.10737
_cell_angle_gamma  32.12409
_cell_volume       242.41808
_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 0.54530 0.54530 0.17084 1.00000
  Ho2 Ho 0.61962 0.61962 0.56822 1.00000
  Ho3 Ho 0.38038 0.38038 0.43178 1.00000
  Ho4 Ho 0.45470 0.45470 0.82916 1.00000
  Zr1 Zr 0.31275 0.31275 0.09070 1.00000
  Zr2 Zr 0.68725 0.68725 0.90930 1.00000
  Zr3 Zr 0.84001 0.84001 0.66476 1.00000
  Zr4 Zr 0.15999 0.15999 0.33524 1.00000
  Mn1 Mn 0.82941 0.82941 0.24812 1.00000
  Mn2 Mn 0.17059 0.17059 0.75188 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
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