Mg2Nb2SbO8

High-Entropy Materials HEA

MP-ID: mp-1048066 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Mg2Nb2SbO8

MP-ID

mp-1048066

Elements

Sites

Density

4.9035

g/cm³

Volume

327.93

Å³

Cell a

5.3729

Cell b

5.9853

Cell c

10.6560

α Angle

106.35

β Angle

94.11

γ Angle

89.80

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
8.67	10.1974	86.4	(0,0,1)
15.43	5.7424	1.1	(0,1,0)
17.39	5.0987	4.5	(0,0,2)
19.76	4.4932	63.0	(0,1,-2)
19.77	4.4914	60.5	(0,1,1)
22.90	3.8841	2.2	(1,1,0)
22.97	3.8718	1.6	(1,-1,1)
25.21	3.5333	99.1	(1,1,-2)
25.28	3.5228	100.0	(1,-1,-1)
26.22	3.3991	7.2	(0,0,3)
26.44	3.3713	46.2	(0,1,-3)
26.45	3.3700	45.1	(0,1,2)
26.47	3.3667	66.1	(1,1,1)
26.54	3.3592	67.8	(1,-1,2)
29.86	2.9926	29.0	(0,2,-1)
30.43	2.9379	61.3	(1,1,-3)
30.49	2.9315	63.5	(1,-1,-2)
31.14	2.8718	1.6	(0,2,-2)
31.15	2.8712	1.8	(0,2,0)
32.20	2.7799	71.4	(1,1,2)
32.25	2.7760	71.5	(1,-1,3)
33.45	2.6792	86.2	(2,0,0)
34.22	2.6201	1.3	(0,1,-4)
34.23	2.6192	1.1	(0,1,3)

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Energy Properties

Formation Energy/atom

-2.69355

eV/atom

Energy/atom

-7.86096

eV/atom

Energy above Hull

0.1563

eV/atom

Uncorrected Energy

-7.4382

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.9833

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006100

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

4.0549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9232

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqlj aaadzdgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048066

Reference Citation

The crystal structure and related material properties of Mg2Nb2SbO8 were obtained from the Materials Project database (MP-ID: mp-1048066, 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_Mg2Nb2SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37290689
_cell_length_b   5.98527970
_cell_length_c   10.65598822
_cell_angle_alpha   106.34858355
_cell_angle_beta   94.10800854
_cell_angle_gamma   89.79722493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Nb2SbO8
_chemical_formula_sum   'Mg4 Nb4 Sb2 O16'
_cell_volume   327.92914526
_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  0.76103000  0.42043300  0.54238500  1.0
  Mg  Mg1  1  0.73930600  0.87802300  0.45547800  1.0
  Mg  Mg2  1  0.23957900  0.57641900  0.45551700  1.0
  Mg  Mg3  1  0.25964800  0.11922200  0.54301000  1.0
  Nb  Nb4  1  0.73222500  0.28787400  0.24695400  1.0
  Nb  Nb5  1  0.77050000  0.04365200  0.75166000  1.0
  Nb  Nb6  1  0.26777700  0.71099400  0.74998600  1.0
  Nb  Nb7  1  0.23388000  0.95970700  0.24730300  1.0
  Sb  Sb8  1  0.74973500  0.67622600  0.99982300  1.0
  Sb  Sb9  1  0.25447000  0.33155600  0.99923700  1.0
  O  O10  1  0.02818000  0.16506000  0.15575200  1.0
  O  O11  1  0.47445700  0.00933100  0.84114400  1.0
  O  O12  1  0.97129700  0.83381500  0.84285700  1.0
  O  O13  1  0.53281000  0.98348600  0.15505600  1.0
  O  O14  1  0.61117000  0.45636700  0.11537900  1.0
  O  O15  1  0.88939400  0.33944200  0.87753600  1.0
  O  O16  1  0.38997600  0.54241500  0.88297400  1.0
  O  O17  1  0.11105400  0.65812200  0.11654800  1.0
  O  O18  1  0.43917400  0.29030300  0.37128600  1.0
  O  O19  1  0.05777600  0.91629900  0.62395700  1.0
  O  O20  1  0.36778800  0.83518000  0.39237300  1.0
  O  O21  1  0.13108300  0.44093100  0.60569800  1.0
  O  O22  1  0.62947600  0.16234000  0.60531200  1.0
  O  O23  1  0.86834400  0.55576900  0.39180800  1.0
  O  O24  1  0.93932000  0.08158600  0.37323700  1.0
  O  O25  1  0.55713400  0.70437100  0.62366400  1.0

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