Mo2HO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626099 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mo2HO6

MP-ID

mp-626099

Elements

Sites

Density

4.1143

g/cm³

Volume

116.59

Å³

Cell a

3.8116

Cell b

3.8504

Cell c

8.1533

α Angle

77.05

β Angle

88.90

γ Angle

89.52

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
11.14	7.9448	100.0	(0,0,1)
22.38	3.9724	36.6	(0,0,2)
23.71	3.7525	65.4	(0,1,0)
23.85	3.7310	59.1	(0,1,1)
25.75	3.4599	71.3	(1,0,1)
26.11	3.4126	61.5	(1,0,-1)
28.49	3.1330	1.9	(0,1,-1)
28.84	3.0957	1.7	(0,1,2)
32.26	2.7746	11.2	(1,0,2)
32.85	2.7260	11.1	(1,0,-2)
33.40	2.6828	9.1	(1,1,1)
33.44	2.6794	10.5	(1,1,0)
33.59	2.6682	8.1	(1,-1,0)
33.83	2.6495	10.3	(1,-1,-1)
33.85	2.6483	44.1	(0,0,3)
36.43	2.4661	11.7	(0,1,-2)
36.90	2.4358	11.7	(0,1,3)
37.09	2.4242	8.7	(1,-1,1)
37.10	2.4234	7.9	(1,1,2)
37.22	2.4160	6.8	(1,1,-1)
37.75	2.3828	6.4	(1,-1,-2)
41.88	2.1569	1.3	(1,0,-3)
45.68	1.9862	2.8	(0,0,4)
46.17	1.9662	7.9	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.74755

eV/atom

Energy/atom

-7.83358

eV/atom

Energy above Hull

0.0867

eV/atom

Uncorrected Energy

-6.6640

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

2.1391

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9389

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008050

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

0.547

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadogwx aaadvrly aaaefykh aaaeqfem aaafbczb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626099

Reference Citation

The crystal structure and related material properties of Mo2HO6 were obtained from the Materials Project database (MP-ID: mp-626099, 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   3.81155800
_cell_length_b   3.85037931
_cell_length_c   8.15327194
_cell_angle_alpha   77.05482767
_cell_angle_beta   88.90489873
_cell_angle_gamma   89.51966495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2HO6
_chemical_formula_sum   'Mo2 H1 O6'
_cell_volume   116.59353370
_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  0.74289800  0.91446900  0.17729500  1.0
  Mo  Mo1  1  0.25079700  0.09306200  0.81380900  1.0
  H  H2  1  0.61201800  0.97559900  0.46889200  1.0
  O  O3  1  0.74801300  0.05447800  0.88338400  1.0
  O  O4  1  0.24432000  0.93993500  0.11701000  1.0
  O  O5  1  0.74657700  0.41159200  0.17517400  1.0
  O  O6  1  0.24646600  0.57493300  0.83977600  1.0
  O  O7  1  0.70604900  0.78749800  0.41538500  1.0
  O  O8  1  0.27127900  0.18549000  0.59833000  1.0

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