Mg2Nb2MoO8

High-Entropy Materials HEA

MP-ID: mp-1046822 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Mg2Nb2MoO8

MP-ID

mp-1046822

Elements

Sites

Density

4.8666

g/cm³

Volume

312.80

Å³

Cell a

10.2006

Cell b

10.2006

Cell c

5.3368

α Angle

89.65

β Angle

89.65

γ Angle

34.28

Space Group

C2/c

Point Group

2/m

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
9.07	9.7472	57.7	(1,1,0)
15.42	5.7460	4.1	(1,0,0)
18.20	4.8736	9.1	(2,2,0)
20.12	4.4135	85.4	(2,1,0)
22.72	3.9140	6.6	(1,0,1)
22.76	3.9066	6.4	(1,0,-1)
26.14	3.4084	98.2	(2,1,1)
26.26	3.3938	78.5	(2,1,-1)
27.26	3.2714	78.9	(3,2,0)
29.71	3.0066	17.3	(1,-1,0)
32.01	2.7959	86.3	(3,2,1)
32.17	2.7824	100.0	(3,2,-1)
33.59	2.6683	63.6	(0,0,2)
34.23	2.6195	92.1	(1,-1,1)
34.92	2.5694	4.6	(1,1,-2)
35.07	2.5588	1.2	(3,1,0)
35.46	2.5317	4.6	(2,0,1)
35.52	2.5277	5.6	(2,0,-1)
36.89	2.4368	17.9	(4,4,0)
38.35	2.3469	12.5	(2,2,2)
38.57	2.3341	2.1	(2,2,-2)
38.98	2.3104	4.5	(3,1,1)
39.09	2.3043	22.9	(3,1,-1)
39.38	2.2879	8.9	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.75737

eV/atom

Energy/atom

-8.44144

eV/atom

Energy above Hull

0.0950

eV/atom

Uncorrected Energy

-7.7724

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

0.5232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

24.0798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9175

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.304

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachopv aaadyxnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046822

Reference Citation

The crystal structure and related material properties of Mg2Nb2MoO8 were obtained from the Materials Project database (MP-ID: mp-1046822, 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_Mg2Nb2MoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.20057655
_cell_length_b   10.20057655
_cell_length_c   5.33678184
_cell_angle_alpha   89.64553634
_cell_angle_beta   89.64553634
_cell_angle_gamma   34.28455374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Nb2MoO8
_chemical_formula_sum   'Mg4 Nb4 Mo2 O16'
_cell_volume   312.79665442
_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
  Mg  Mg0  1  0.87468000  0.57603600  0.26281300  1.0
  Mg  Mg1  1  0.42396400  0.12532000  0.23718700  1.0
  Mg  Mg2  1  0.12532000  0.42396400  0.73718700  1.0
  Mg  Mg3  1  0.57603600  0.87468000  0.76281300  1.0
  Nb  Nb4  1  0.04022000  0.72194000  0.24351500  1.0
  Nb  Nb5  1  0.27806000  0.95978000  0.25648500  1.0
  Nb  Nb6  1  0.95978000  0.27806000  0.75648500  1.0
  Nb  Nb7  1  0.72194000  0.04022000  0.74351500  1.0
  Mo  Mo8  1  0.65294000  0.34706000  0.25000000  1.0
  Mo  Mo9  1  0.34706000  0.65294000  0.75000000  1.0
  O  O10  1  0.04578000  0.81314700  0.57506700  1.0
  O  O11  1  0.18685300  0.95422000  0.92493300  1.0
  O  O12  1  0.95422000  0.18685300  0.42493300  1.0
  O  O13  1  0.81314700  0.04578000  0.07506700  1.0
  O  O14  1  0.31962300  0.56275800  0.09283100  1.0
  O  O15  1  0.43724200  0.68037700  0.40716900  1.0
  O  O16  1  0.68037700  0.43724200  0.90716900  1.0
  O  O17  1  0.56275800  0.31962300  0.59283100  1.0
  O  O18  1  0.92039100  0.71032300  0.94403000  1.0
  O  O19  1  0.28967700  0.07960900  0.55597000  1.0
  O  O20  1  0.45309100  0.15827400  0.87134300  1.0
  O  O21  1  0.84172600  0.54690900  0.62865700  1.0
  O  O22  1  0.54690900  0.84172600  0.12865700  1.0
  O  O23  1  0.15827400  0.45309100  0.37134300  1.0
  O  O24  1  0.71032300  0.92039100  0.44403000  1.0
  O  O25  1  0.07960900  0.28967700  0.05597000  1.0

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