HoO3
Traditional Materials TRAMP-ID: mp-1184841 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HoO3
MP-ID
mp-1184841
Elements
2
Sites
8
Density
8.1441
g/cm³
Volume
86.83
ų
Cell a
4.6464
Å
Cell b
4.6464
Å
Cell c
4.6442
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.09 | 4.0239 | 40.6 | (1,0,-1,0) |
| 29.37 | 3.0412 | 100.0 | (1,0,-1,1) |
| 38.76 | 2.3232 | 34.6 | (2,-1,-1,0) |
| 38.78 | 2.3221 | 23.6 | (0,0,0,2) |
| 45.06 | 2.0119 | 11.2 | (2,0,-2,0) |
| 45.08 | 2.0112 | 12.7 | (1,0,-1,2) |
| 49.36 | 1.8461 | 33.6 | (2,0,-2,1) |
| 49.36 | 1.8461 | 16.8 | (2,-2,0,1) |
| 55.99 | 1.6424 | 24.7 | (2,-1,-1,2) |
| 60.91 | 1.5209 | 2.6 | (3,-1,-2,0) |
| 60.91 | 1.5209 | 1.3 | (3,-2,-1,0) |
| 60.93 | 1.5206 | 5.7 | (2,0,-2,2) |
| 60.93 | 1.5206 | 2.9 | (2,-2,0,2) |
| 64.47 | 1.4454 | 26.0 | (3,-1,-2,1) |
| 64.49 | 1.4448 | 11.7 | (1,0,-1,3) |
| 70.17 | 1.3413 | 4.2 | (3,0,-3,0) |
| 70.17 | 1.3413 | 2.1 | (3,-3,0,0) |
| 74.59 | 1.2723 | 4.5 | (3,-1,-2,2) |
| 77.86 | 1.2269 | 8.1 | (2,0,-2,3) |
| 77.86 | 1.2269 | 4.0 | (2,-2,0,3) |
| 83.16 | 1.1616 | 2.2 | (2,2,-4,0) |
| 83.16 | 1.1616 | 4.4 | (4,-2,-2,0) |
| 83.17 | 1.1615 | 8.1 | (3,0,-3,2) |
| 83.21 | 1.1611 | 2.3 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-1.99682
eV/atom
Energy/atom
-6.85721
eV/atom
Energy above Hull
0.5204
eV/atom
Uncorrected Energy
-6.3420
eV/atom
Volume/atom
10.85
ų
c/a Ratio
0.9995
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0158
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
O · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184841
Reference Citation
The crystal structure and related material properties of HoO3 were obtained from the Materials Project database (MP-ID: mp-1184841, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_HoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64636961
_cell_length_b 4.64636961
_cell_length_c 4.64421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999438
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoO3
_chemical_formula_sum 'Ho2 O6'
_cell_volume 86.83007978
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333300 0.66666700 0.75000000 1.0
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1.0
O O2 1 0.18040300 0.36080600 0.25000000 1.0
O O3 1 0.63919400 0.81959700 0.25000000 1.0
O O4 1 0.18040300 0.81959700 0.25000000 1.0
O O5 1 0.81959700 0.63919400 0.75000000 1.0
O O6 1 0.36080600 0.18040300 0.75000000 1.0
O O7 1 0.81959700 0.18040300 0.75000000 1.0
