Mo2HO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626071 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mo2HO6

MP-ID

mp-626071

Elements

Sites

Density

4.1938

g/cm³

Volume

114.38

Å³

Cell a

3.8123

Cell b

3.8431

Cell c

8.0368

α Angle

76.27

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.33	7.8072	62.3	(0,0,1)
22.78	3.9036	29.6	(0,0,2)
23.83	3.7333	47.1	(0,1,0)
23.85	3.7302	44.0	(0,1,1)
26.01	3.4257	100.0	(1,0,1)
28.85	3.0943	1.2	(0,1,-1)
28.90	3.0890	2.3	(0,1,2)
32.84	2.7274	14.5	(1,0,2)
33.60	2.6674	13.5	(1,1,0)
33.61	2.6662	16.2	(1,1,1)
34.46	2.6024	32.2	(0,0,3)
37.06	2.4258	9.0	(0,1,-2)
37.13	2.4215	9.4	(0,1,3)
37.43	2.4025	10.6	(1,1,-1)
37.47	2.4000	10.0	(1,1,2)
42.04	2.1494	2.7	(1,0,3)
47.07	1.9307	5.2	(0,1,-3)
47.15	1.9277	4.6	(0,1,4)
47.31	1.9216	18.1	(0,2,1)
47.71	1.9062	18.0	(2,0,0)
48.79	1.8667	2.1	(0,2,0)
48.83	1.8651	1.1	(0,2,2)
49.20	1.8518	2.9	(2,0,1)
52.68	1.7373	19.9	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.74318

eV/atom

Energy/atom

-7.82921

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-6.6597

eV/atom

Volume/atom

12.71

Å³

c/a Ratio

2.1081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9226

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5972

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadofdd aaadvwbj aaadyqps aaaeqciz aaafbdjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626071

Reference Citation

The crystal structure and related material properties of Mo2HO6 were obtained from the Materials Project database (MP-ID: mp-626071, 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_Mo2HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81233900
_cell_length_b   3.84310200
_cell_length_c   8.03681903
_cell_angle_alpha   76.27078823
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2HO6
_chemical_formula_sum   'Mo2 H1 O6'
_cell_volume   114.38480569
_cell_formula_units_Z   1
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  0.00000000  0.09176300  0.81531500  1.0
  Mo  Mo1  1  0.50000000  0.91706400  0.18674400  1.0
  H  H2  1  0.00000000  0.46144000  0.51976600  1.0
  O  O3  1  0.00000000  0.94408300  0.11773400  1.0
  O  O4  1  0.50000000  0.06094600  0.87685200  1.0
  O  O5  1  0.00000000  0.59092800  0.81521600  1.0
  O  O6  1  0.50000000  0.42223200  0.16010400  1.0
  O  O7  1  0.00000000  0.20319000  0.57132900  1.0
  O  O8  1  0.50000000  0.79623400  0.40525900  1.0

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