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SrMgF4

Elasticity Data ELA

MP-ID: mp-15316 · Space group: Cmcm (#63)

Basic Information

Formula
SrMgF4
MP-ID
mp-15316
Elements
3
Sites
12
Density
3.6374
g/cm³
Volume
171.58
ų
Cell a
7.7853
Å
Cell b
7.7853
Å
Cell c
5.6009
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
149.64
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.78 7.5137 38.8 (1,-1,0)
19.77 4.4906 17.2 (1,-1,1)
23.68 3.7569 16.9 (2,-2,0)
27.71 3.2197 100.0 (1,0,1)
28.22 3.1620 42.5 (2,-1,0)
28.61 3.1200 90.2 (2,-2,1)
31.96 2.8005 15.0 (0,0,2)
34.17 2.6241 2.1 (1,-1,2)
35.85 2.5046 18.7 (3,-3,0)
39.41 2.2864 1.8 (3,-3,1)
39.50 2.2816 31.1 (1,0,2)
40.16 2.2453 23.1 (2,-2,2)
40.62 2.2209 22.8 (3,-2,1)
43.15 2.0965 55.8 (2,-1,2)
44.44 2.0385 38.8 (1,1,0)
46.14 1.9674 2.6 (2,0,0)
47.89 1.8995 3.3 (4,-3,0)
48.46 1.8784 4.3 (4,-4,0)
49.08 1.8562 3.9 (2,0,1)
49.81 1.8307 34.9 (3,-2,2)
50.36 1.8119 2.0 (1,-1,3)
50.75 1.7989 19.2 (4,-3,1)
50.97 1.7917 4.1 (3,-1,0)
51.30 1.7809 17.8 (4,-4,1)
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Energy Properties

Formation Energy/atom
-3.96685
eV/atom
Energy/atom
-5.79705
eV/atom
Energy above Hull
0.0566
eV/atom
Uncorrected Energy
-5.4891
eV/atom
Volume/atom
14.30
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.232
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
54.980
GPa
GVRH
27.750
GPa
Young's Modulus E
71.261
GPa
Poisson Ratio ν
0.284
Pugh Ratio K/G
1.981
Vickers Hardness Est.
3.279
GPa
Ductility
Brittle
Anisotropy
2.277
Lame λ
36.480
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
2.2770
Homogeneous Poisson ν
0.2840
Debye Temperature
746.6
K
Sound Velocity
3,079.0
m/s
Homogeneity
0.2840

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15316
Reference Citation

The crystal structure and related material properties of SrMgF4 were obtained from the Materials Project database (MP-ID: mp-15316, 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_SrMgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78532819
_cell_length_b   7.78532819
_cell_length_c   5.60093100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.64145125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgF4
_chemical_formula_sum   'Sr2 Mg2 F8'
_cell_volume   171.57641562
_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
  Sr  Sr0  1  0.66900400  0.33099600  0.75000000  1.0
  Sr  Sr1  1  0.33099600  0.66900400  0.25000000  1.0
  Mg  Mg2  1  0.08840700  0.91159300  0.25000000  1.0
  Mg  Mg3  1  0.91159300  0.08840700  0.75000000  1.0
  F  F4  1  0.00000000  0.00000000  0.00000000  1.0
  F  F5  1  0.00000000  0.00000000  0.50000000  1.0
  F  F6  1  0.18601300  0.81398700  0.49801200  1.0
  F  F7  1  0.81398700  0.18601300  0.50198800  1.0
  F  F8  1  0.39888700  0.60111300  0.75000000  1.0
  F  F9  1  0.60111300  0.39888700  0.25000000  1.0
  F  F10  1  0.18601300  0.81398700  0.00198800  1.0
  F  F11  1  0.81398700  0.18601300  0.99801200  1.0
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