Navigation

HEAS Data Platform · Materials Science Database

Mg(ReO4)2

Elasticity Data ELA

MP-ID: mp-1541458 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg(ReO4)2
MP-ID
mp-1541458
Elements
3
Sites
11
Density
4.8782
g/cm³
Volume
178.61
ų
Cell a
5.7483
Å
Cell b
5.7483
Å
Cell c
6.2419
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.19 6.2419 2.4 (0,0,0,1)
17.82 4.9783 25.6 (1,-1,0,0)
17.82 4.9780 25.6 (0,1,-1,0)
17.82 4.9780 25.6 (1,0,-1,0)
22.85 3.8921 100.0 (1,-1,0,1)
22.85 3.8920 34.2 (1,0,-1,1)
22.85 3.8919 34.2 (0,1,-1,-1)
22.85 3.8919 34.2 (1,-1,0,-1)
22.85 3.8919 100.0 (0,1,-1,1)
22.85 3.8918 100.0 (1,0,-1,-1)
28.60 3.1210 43.3 (0,0,0,2)
31.12 2.8742 41.1 (1,-2,1,0)
31.12 2.8742 41.1 (2,-1,-1,0)
31.12 2.8740 41.1 (1,1,-2,0)
33.90 2.6444 1.6 (1,-1,0,2)
33.90 2.6443 13.8 (1,0,-1,2)
33.90 2.6443 13.8 (0,1,-1,-2)
33.90 2.6442 1.6 (0,1,-1,2)
33.90 2.6442 13.8 (1,-1,0,-2)
33.90 2.6442 1.6 (1,0,-1,-2)
34.35 2.6108 1.6 (2,-1,-1,1)
34.35 2.6107 1.8 (1,-2,1,1)
34.35 2.6107 1.6 (1,-2,1,-1)
34.35 2.6106 1.8 (2,-1,-1,-1)
Get direct link

Energy Properties

Formation Energy/atom
-2.39945
eV/atom
Energy/atom
-8.40949
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2268
eV/atom
Volume/atom
16.24
ų
c/a Ratio
1.0859

Electronic Properties

Metallic
Non-metal
Band Gap
4.363
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
16.491
GPa
GVRH
11.846
GPa
Young's Modulus E
28.673
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.392
Vickers Hardness Est.
2.767
GPa
Ductility
Ductile
Anisotropy
11.115
Lame λ
8.594
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.727
Element Family
Metalloid-Nonmetal
Solute Fraction
0.273
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
11.1150
Homogeneous Poisson ν
0.2100
Debye Temperature
222.2
K
Sound Velocity
1,722.3
m/s
Homogeneity
0.2100

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1541458
Reference Citation

The crystal structure and related material properties of Mg(ReO4)2 were obtained from the Materials Project database (MP-ID: mp-1541458, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mg(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74830642
_cell_length_b   5.74832238
_cell_length_c   6.24193643
_cell_angle_alpha   90.00233754
_cell_angle_beta   89.99656409
_cell_angle_gamma   120.00369324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ReO4)2
_chemical_formula_sum   'Mg1 Re2 O8'
_cell_volume   178.61372848
_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
  Mg  Mg0  1  0.99995890  -0.00003821  0.49991308  1.0
  Re  Re1  1  0.33330655  0.66667627  0.78178356  1.0
  Re  Re2  1  0.66666556  0.33329925  0.21823044  1.0
  O  O3  1  0.17233260  0.83544355  0.68886603  1.0
  O  O4  1  0.16458074  0.33693005  0.68884307  1.0
  O  O5  1  0.33332669  0.66669573  0.05810222  1.0
  O  O6  1  0.33691315  0.17232133  0.31116167  1.0
  O  O7  1  0.66308086  0.82770109  0.68885734  1.0
  O  O8  1  0.66671482  0.33333548  0.94193092  1.0
  O  O9  1  0.83544116  0.66306510  0.31115927  1.0
  O  O10  1  0.82767796  0.16457136  0.31115241  1.0
Get direct link