Mo3(HO5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626751 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mo3(HO5)2

MP-ID

mp-626751

Elements

Sites

Density

3.8227

g/cm³

Volume

390.80

Å³

Cell a

3.8972

Cell b

10.6832

Cell c

10.8009

α Angle

119.63

β Angle

90.97

γ Angle

90.04

Space Group

P-1

Point Group

-1

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
9.42	9.3866	100.0	(0,0,1)
9.52	9.2856	98.2	(0,1,0)
9.53	9.2844	95.6	(0,1,-1)
16.42	5.3999	6.9	(0,1,1)
16.42	5.3992	8.6	(0,1,-2)
16.60	5.3416	7.2	(0,2,-1)
18.91	4.6933	44.2	(0,0,2)
19.12	4.6428	44.3	(0,2,0)
19.12	4.6422	41.0	(0,2,-2)
24.56	3.6243	29.6	(1,0,-1)
24.69	3.6064	32.4	(1,-1,0)
24.70	3.6047	28.2	(1,1,-1)
24.86	3.5810	31.8	(1,-1,1)
24.87	3.5796	28.9	(1,1,0)
24.92	3.5736	29.6	(1,0,1)
25.14	3.5424	71.4	(0,1,2)
25.14	3.5421	26.7	(0,1,-3)
25.26	3.5260	29.0	(0,2,1)
25.26	3.5255	73.6	(0,2,-3)
25.46	3.4988	70.7	(0,3,-1)
25.46	3.4986	24.9	(0,3,-2)
28.00	3.1863	31.8	(1,-1,-1)
28.01	3.1851	32.7	(1,1,-2)
28.34	3.1489	28.5	(1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.64294

eV/atom

Energy/atom

-7.56340

eV/atom

Energy above Hull

0.1528

eV/atom

Uncorrected Energy

-6.4650

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

2.7715

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6925

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001770

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

0.8609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1571

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5960

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7836

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacehhf aaaeatfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626751

Reference Citation

The crystal structure and related material properties of Mo3(HO5)2 were obtained from the Materials Project database (MP-ID: mp-626751, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mo3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89716000
_cell_length_b   10.68315159
_cell_length_c   10.80089379
_cell_angle_alpha   119.63109733
_cell_angle_beta   90.97198908
_cell_angle_gamma   90.03993432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3(HO5)2
_chemical_formula_sum   'Mo6 H4 O20'
_cell_volume   390.79965136
_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  0.24903600  0.10591300  0.46244100  1.0
  Mo  Mo1  1  0.25298200  0.53390100  0.64108600  1.0
  Mo  Mo2  1  0.24745800  0.35760300  0.89400800  1.0
  Mo  Mo3  1  0.75096400  0.89408700  0.53755900  1.0
  Mo  Mo4  1  0.74701800  0.46609900  0.35891400  1.0
  Mo  Mo5  1  0.75254200  0.64239700  0.10599200  1.0
  H  H6  1  0.28978700  0.09205600  0.07794300  1.0
  H  H7  1  0.21002300  0.00720000  0.91728900  1.0
  H  H8  1  0.78997700  0.99280000  0.08271100  1.0
  H  H9  1  0.71021300  0.90794400  0.92205700  1.0
  O  O10  1  0.25104900  0.92389600  0.50266600  1.0
  O  O11  1  0.24701500  0.49664900  0.41905600  1.0
  O  O12  1  0.25160800  0.58079700  0.07705200  1.0
  O  O13  1  0.74895100  0.07610400  0.49733400  1.0
  O  O14  1  0.75298500  0.50335100  0.58094400  1.0
  O  O15  1  0.74839200  0.41920300  0.92294800  1.0
  O  O16  1  0.23659300  0.01165600  0.27885800  1.0
  O  O17  1  0.26266600  0.71940000  0.72769800  1.0
  O  O18  1  0.25114700  0.26768800  0.98905800  1.0
  O  O19  1  0.76340700  0.98834400  0.72114200  1.0
  O  O20  1  0.73733400  0.28060000  0.27230200  1.0
  O  O21  1  0.74885300  0.73231200  0.01094200  1.0
  O  O22  1  0.24714200  0.21698200  0.71660700  1.0
  O  O23  1  0.25120000  0.28960100  0.50590600  1.0
  O  O24  1  0.25181900  0.49933400  0.78452700  1.0
  O  O25  1  0.75285800  0.78301800  0.28339300  1.0
  O  O26  1  0.74880000  0.71039900  0.49409400  1.0
  O  O27  1  0.74818100  0.50066600  0.21547300  1.0
  O  O28  1  0.24987300  0.99334200  0.99971200  1.0
  O  O29  1  0.75012700  0.00665800  0.00028800  1.0

Get direct link