Mo(HO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-795950 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mo(HO2)2

MP-ID

mp-795950

Elements

Sites

Density

3.2606

g/cm³

Volume

164.96

Å³

Cell a

3.7684

Cell b

6.5159

Cell c

7.7433

α Angle

114.58

β Angle

88.09

γ Angle

106.54

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.63	7.0081	31.2	(0,0,1)
15.40	5.7532	100.0	(0,1,-1)
15.67	5.6564	40.2	(0,1,0)
23.52	3.7826	2.7	(0,1,-2)
24.05	3.7007	23.8	(0,1,1)
24.76	3.5952	2.5	(1,0,0)
25.08	3.5507	16.8	(1,-1,0)
25.42	3.5040	40.4	(0,0,2)
26.14	3.4094	7.5	(1,-1,1)
26.74	3.3338	49.4	(1,0,-1)
28.59	3.1224	13.1	(0,2,-1)
29.00	3.0790	29.6	(1,0,1)
30.08	2.9705	31.0	(1,-1,-1)
31.09	2.8766	3.2	(0,2,-2)
31.64	2.8282	3.4	(0,2,0)
32.16	2.7833	1.5	(1,-2,1)
32.17	2.7828	3.5	(1,1,-1)
32.72	2.7373	44.1	(1,-1,2)
33.27	2.6926	1.9	(1,1,0)
33.94	2.6416	4.8	(1,0,-2)
33.99	2.6373	13.1	(1,-2,0)
34.78	2.5795	18.7	(0,1,-3)
35.35	2.5391	18.3	(1,-2,2)
35.40	2.5359	16.7	(0,1,2)

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Energy Properties

Formation Energy/atom

3.22701

eV/atom

Energy/atom

-2.11982

eV/atom

Energy above Hull

4.8754

eV/atom

Uncorrected Energy

-1.2698

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

2.0548

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6204

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabthlm aaabwycd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-795950

Reference Citation

The crystal structure and related material properties of Mo(HO2)2 were obtained from the Materials Project database (MP-ID: mp-795950, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76835100
_cell_length_b   6.51591251
_cell_length_c   7.74330832
_cell_angle_alpha   114.57769799
_cell_angle_beta   88.09469000
_cell_angle_gamma   106.53786895
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(HO2)2
_chemical_formula_sum   'Mo2 H4 O8'
_cell_volume   164.95962658
_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
  Mo  Mo0  1  0.26227100  0.64351100  0.20408900  1.0
  Mo  Mo1  1  0.72569600  0.33732200  0.79170400  1.0
  H  H2  1  0.95673400  0.65027400  0.87926600  1.0
  H  H3  1  0.46448500  0.25957900  0.10603800  1.0
  H  H4  1  0.52523100  0.90262400  0.32911400  1.0
  H  H5  1  0.50599400  0.10286100  0.68622500  1.0
  O  O6  1  0.32991600  0.31272900  0.44917500  1.0
  O  O7  1  0.66752800  0.69331300  0.54725100  1.0
  O  O8  1  0.23941300  0.20985000  0.87303200  1.0
  O  O9  1  0.77014300  0.80922800  0.12376700  1.0
  O  O10  1  0.11942600  0.41377400  0.17348600  1.0
  O  O11  1  0.88439900  0.59849900  0.81886100  1.0
  O  O12  1  0.43729600  0.00436400  0.20709100  1.0
  O  O13  1  0.58299300  0.99945800  0.80900400  1.0

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