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MgF2

Elasticity Data ELA

MP-ID: mp-1180279 · Space group: Imma (#74)

Basic Information

Formula
MgF2
MP-ID
mp-1180279
Elements
2
Sites
6
Density
1.8675
g/cm³
Volume
110.79
ų
Cell a
5.7536
Å
Cell b
5.7536
Å
Cell c
5.7536
Å
α Angle
140.21
°
β Angle
110.03
°
γ Angle
83.63
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.96 5.2292 100.0 (1,0,0)
20.71 4.2882 9.7 (1,1,-1)
25.00 3.5624 30.9 (0,1,0)
27.03 3.2987 9.4 (1,-1,1)
33.84 2.6485 1.4 (1,1,0)
34.18 2.6231 10.6 (2,1,-1)
34.30 2.6146 6.9 (2,0,0)
37.15 2.4204 2.3 (1,0,1)
39.01 2.3090 8.4 (1,2,-1)
42.15 2.1441 1.0 (2,2,-2)
42.43 2.1302 8.1 (2,-1,1)
46.37 1.9581 12.2 (1,-1,-1)
48.10 1.8916 1.1 (2,1,0)
49.72 1.8338 9.5 (0,1,1)
50.46 1.8086 6.6 (2,2,-1)
50.79 1.7977 12.7 (3,1,-1)
51.29 1.7812 1.3 (0,2,0)
52.50 1.7431 2.9 (3,0,0)
54.50 1.6838 2.5 (0,0,2)
55.34 1.6601 1.5 (3,2,-2)
55.73 1.6494 6.4 (2,-2,2)
58.85 1.5691 4.0 (1,2,0)
58.93 1.5673 1.8 (1,1,1)
62.00 1.4967 3.9 (2,-1,2)
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Energy Properties

Formation Energy/atom
-3.71704
eV/atom
Energy/atom
-5.53692
eV/atom
Energy above Hull
0.1002
eV/atom
Uncorrected Energy
-5.2289
eV/atom
Volume/atom
18.47
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.472
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
50.398
GPa
GVRH
13.638
GPa
Young's Modulus E
37.529
GPa
Poisson Ratio ν
0.376
Pugh Ratio K/G
3.695
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.391
Lame λ
41.306
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3910
Homogeneous Poisson ν
0.3760
Debye Temperature
469.9
K
Sound Velocity
3,049.0
m/s
Homogeneity
0.3760

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180279
Reference Citation

The crystal structure and related material properties of MgF2 were obtained from the Materials Project database (MP-ID: mp-1180279, 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_MgF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75360866
_cell_length_b   5.75360866
_cell_length_c   5.75360866
_cell_angle_alpha   140.20645447
_cell_angle_beta   110.03467598
_cell_angle_gamma   83.63023989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgF2
_chemical_formula_sum   'Mg2 F4'
_cell_volume   110.79280327
_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  0.85450800  0.60450800  0.25000000  1.0
  Mg  Mg1  1  0.14549200  0.39549200  0.75000000  1.0
  F  F2  1  0.09088000  0.84088000  0.25000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.90912000  0.15912000  0.75000000  1.0
  F  F5  1  0.00000000  0.50000000  0.50000000  1.0
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