Mg2TiNb2O8
High-Entropy Materials HEAMP-ID: mp-1048076 · Space group: C2/c (#15)
Basic Information
Formula
Mg2TiNb2O8
MP-ID
mp-1048076
Elements
4
Sites
26
Density
4.5808
g/cm³
Volume
297.45
ų
Cell a
9.9916
Å
Cell b
9.9916
Å
Cell c
5.2282
Å
α Angle
89.78
°
β Angle
89.78
°
γ Angle
34.74
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.27 | 9.5358 | 10.4 | (1,1,0) |
| 15.56 | 5.6942 | 44.4 | (1,0,0) |
| 18.61 | 4.7679 | 39.1 | (2,2,0) |
| 20.41 | 4.3505 | 83.9 | (2,1,0) |
| 23.08 | 3.8535 | 28.9 | (1,0,1) |
| 23.11 | 3.8488 | 33.1 | (1,0,-1) |
| 26.62 | 3.3487 | 62.2 | (2,1,1) |
| 26.69 | 3.3395 | 44.2 | (2,1,-1) |
| 27.76 | 3.2137 | 100.0 | (3,2,0) |
| 28.07 | 3.1786 | 4.0 | (3,3,0) |
| 29.95 | 2.9832 | 4.2 | (1,-1,0) |
| 32.66 | 2.7421 | 69.0 | (3,2,1) |
| 32.76 | 2.7336 | 76.7 | (3,2,-1) |
| 34.30 | 2.6141 | 59.2 | (0,0,2) |
| 34.62 | 2.5911 | 95.3 | (1,-1,1) |
| 35.50 | 2.5290 | 1.3 | (3,1,0) |
| 35.65 | 2.5184 | 1.5 | (1,1,-2) |
| 35.94 | 2.4991 | 1.7 | (2,0,-1) |
| 36.25 | 2.4783 | 2.6 | (4,3,0) |
| 37.74 | 2.3839 | 10.2 | (4,4,0) |
| 37.85 | 2.3768 | 2.4 | (1,0,2) |
| 37.89 | 2.3746 | 5.6 | (1,0,-2) |
| 39.24 | 2.2962 | 32.5 | (2,2,2) |
| 39.62 | 2.2747 | 54.7 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-3.02204
eV/atom
Energy/atom
-8.47917
eV/atom
Energy above Hull
0.1044
eV/atom
Uncorrected Energy
-8.0564
eV/atom
Volume/atom
11.44
ų
c/a Ratio
0.5233
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0002
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.013450
μB/ų
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
0.1780
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.063%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9610
smaller = more stable mixing
VEC
3.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.465
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7733
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048076
Reference Citation
The crystal structure and related material properties of Mg2TiNb2O8 were obtained from the Materials Project database (MP-ID: mp-1048076, 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_Mg2TiNb2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99156961
_cell_length_b 9.99156961
_cell_length_c 5.22821309
_cell_angle_alpha 89.77542175
_cell_angle_beta 89.77542175
_cell_angle_gamma 34.74356536
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2TiNb2O8
_chemical_formula_sum 'Mg4 Ti2 Nb4 O16'
_cell_volume 297.45353051
_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 0.86502500 0.58965600 0.75599600 1.0
Mg Mg1 1 0.41034400 0.13497500 0.74400400 1.0
Mg Mg2 1 0.13497500 0.41034400 0.24400400 1.0
Mg Mg3 1 0.58965600 0.86502500 0.25599600 1.0
Ti Ti4 1 0.62954600 0.37045400 0.75000000 1.0
Ti Ti5 1 0.37045400 0.62954600 0.25000000 1.0
Nb Nb6 1 0.02506600 0.74339300 0.74003100 1.0
Nb Nb7 1 0.25660700 0.97493400 0.75996900 1.0
Nb Nb8 1 0.97493400 0.25660700 0.25996900 1.0
Nb Nb9 1 0.74339300 0.02506600 0.24003100 1.0
O O10 1 0.06882100 0.79982300 0.09592200 1.0
O O11 1 0.20017700 0.93117900 0.40407800 1.0
O O12 1 0.93117900 0.20017700 0.90407800 1.0
O O13 1 0.79982300 0.06882100 0.59592200 1.0
O O14 1 0.31635000 0.57410900 0.58147900 1.0
O O15 1 0.42589100 0.68365000 0.91852100 1.0
O O16 1 0.68365000 0.42589100 0.41852100 1.0
O O17 1 0.57410900 0.31635000 0.08147900 1.0
O O18 1 0.91254900 0.71610900 0.43678800 1.0
O O19 1 0.28389100 0.08745100 0.06321200 1.0
O O20 1 0.45620100 0.16323400 0.37328500 1.0
O O21 1 0.83676600 0.54379900 0.12671500 1.0
O O22 1 0.54379900 0.83676600 0.62671500 1.0
O O23 1 0.16323400 0.45620100 0.87328500 1.0
O O24 1 0.71610900 0.91254900 0.93678800 1.0
O O25 1 0.08745100 0.28389100 0.56321200 1.0
