HoO
Traditional Materials TRAMP-ID: mp-974336 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HoO
MP-ID
mp-974336
Elements
2
Sites
4
Density
9.1298
g/cm³
Volume
65.82
ų
Cell a
3.9704
Å
Cell b
3.9704
Å
Cell c
4.8209
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 |
|---|---|---|---|
| 25.91 | 3.4385 | 44.0 | (1,0,-1,0) |
| 31.97 | 2.7994 | 100.0 | (1,0,-1,1) |
| 37.30 | 2.4105 | 22.3 | (0,0,0,2) |
| 45.70 | 1.9852 | 37.3 | (2,-1,-1,0) |
| 45.98 | 1.9738 | 18.3 | (1,0,-1,2) |
| 53.28 | 1.7192 | 5.9 | (2,0,-2,0) |
| 56.86 | 1.6193 | 13.8 | (2,0,-2,1) |
| 56.86 | 1.6193 | 6.9 | (2,-2,0,1) |
| 60.41 | 1.5324 | 10.6 | (1,1,-2,2) |
| 60.41 | 1.5324 | 21.2 | (2,-1,-1,2) |
| 63.95 | 1.4558 | 14.6 | (1,0,-1,3) |
| 66.84 | 1.3997 | 3.9 | (2,0,-2,2) |
| 66.84 | 1.3997 | 1.9 | (2,-2,0,2) |
| 72.77 | 1.2996 | 1.5 | (2,1,-3,0) |
| 72.77 | 1.2996 | 3.0 | (3,-1,-2,0) |
| 75.81 | 1.2548 | 6.1 | (2,1,-3,1) |
| 75.81 | 1.2548 | 12.1 | (3,-1,-2,1) |
| 79.53 | 1.2052 | 2.4 | (0,0,0,4) |
| 82.09 | 1.1740 | 7.5 | (2,0,-2,3) |
| 84.54 | 1.1462 | 4.1 | (3,0,-3,0) |
| 84.54 | 1.1462 | 2.0 | (3,-3,0,0) |
| 84.74 | 1.1439 | 4.1 | (3,-1,-2,2) |
| 84.74 | 1.1439 | 2.0 | (3,-2,-1,2) |
| 85.34 | 1.1374 | 3.0 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
-3.11677
eV/atom
Energy/atom
-7.88959
eV/atom
Energy above Hull
0.2395
eV/atom
Uncorrected Energy
-7.5461
eV/atom
Volume/atom
16.45
ų
c/a Ratio
1.2142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0150
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000230
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.385
Family
Binary Alloy
Matrix Element
Ho · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974336
Reference Citation
The crystal structure and related material properties of HoO were obtained from the Materials Project database (MP-ID: mp-974336, 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_HoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97039171
_cell_length_b 3.97039171
_cell_length_c 4.82094300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999517
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoO
_chemical_formula_sum 'Ho2 O2'
_cell_volume 65.81567812
_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 0.66666700 0.33333300 0.25000000 1.0
Ho Ho1 1 0.33333300 0.66666700 0.75000000 1.0
O O2 1 0.66666700 0.33333300 0.75000000 1.0
O O3 1 0.33333300 0.66666700 0.25000000 1.0
