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Ho5Mn2H

Alexandria ALEX

Alex-ID: agm006408552 · Space group: Cmcm (#63)

Basic Information

Formula
Ho5Mn2H
Alex-ID
agm006408552
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
375.39
ų
Cell a
7.6456
Å
Cell b
7.6456
Å
Cell c
13.4601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Mn2H
Ho
10.00 · 62.5%
Mn
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-89.3826
eV
Raw total energy
-89.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
19.0912
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2C5_468_spg63

Decomposition

Ho2Mn17 Ho HoH2

Computed at

2024-03-01 21:30:18.639849

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: agm006408552).

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 agm006408552
data_agm006408552
_cell_length_a     7.64563
_cell_length_b     7.64563
_cell_length_c     13.46007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.50380
_cell_volume       375.39044
_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 0.09904 0.90096 0.89576 1.00000
  Ho2 Ho 0.09904 0.90096 0.60424 1.00000
  Ho3 Ho 0.60839 0.39161 0.38731 1.00000
  Ho4 Ho 0.60839 0.39161 0.11269 1.00000
  Ho5 Ho 0.26177 0.73823 0.25000 1.00000
  Ho6 Ho 0.73823 0.26177 0.75000 1.00000
  Ho7 Ho 0.39161 0.60839 0.61269 1.00000
  Ho8 Ho 0.39161 0.60839 0.88731 1.00000
  Ho9 Ho 0.90096 0.09904 0.10424 1.00000
  Ho10 Ho 0.90096 0.09904 0.39576 1.00000
  Mn1 Mn 0.25033 0.74967 0.46257 1.00000
  Mn2 Mn 0.25033 0.74967 0.03743 1.00000
  Mn3 Mn 0.74967 0.25033 0.53743 1.00000
  Mn4 Mn 0.74967 0.25033 0.96257 1.00000
  H1 H 0.16192 0.83808 0.75000 1.00000
  H2 H 0.83808 0.16192 0.25000 1.00000
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