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HEAS Data Platform · Materials Science Database

SrClF

Elasticity Data ELA

MP-ID: mp-22957 · Space group: P4/nmm (#129)

Basic Information

Formula
SrClF
MP-ID
mp-22957
Elements
3
Sites
6
Density
3.9657
g/cm³
Volume
118.98
ų
Cell a
4.1296
Å
Cell b
4.1296
Å
Cell c
6.9766
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
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
12.69 6.9766 20.4 (0,0,1)
25.06 3.5537 85.3 (1,0,1)
25.54 3.4883 25.0 (0,0,2)
30.62 2.9201 94.4 (1,1,0)
33.26 2.6937 3.1 (1,1,1)
33.63 2.6648 100.0 (1,0,2)
40.28 2.2391 80.6 (1,1,2)
43.85 2.0648 63.3 (2,0,0)
44.72 2.0263 26.2 (1,0,3)
45.83 1.9799 3.4 (2,0,1)
50.15 1.8191 14.6 (1,1,3)
51.16 1.7853 27.0 (2,1,1)
51.43 1.7769 15.3 (2,0,2)
56.37 1.6322 41.2 (2,1,2)
57.35 1.6067 28.0 (1,0,4)
59.91 1.5440 1.5 (2,0,3)
63.74 1.4600 19.2 (2,2,0)
64.42 1.4463 17.1 (2,1,3)
65.29 1.4291 1.1 (2,2,1)
67.08 1.3953 5.3 (0,0,5)
69.62 1.3505 5.6 (3,0,1)
69.84 1.3468 6.5 (2,2,2)
71.35 1.3219 1.6 (1,0,5)
72.36 1.3059 15.7 (3,1,0)
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Energy Properties

Formation Energy/atom
-3.38581
eV/atom
Energy/atom
-5.20432
eV/atom
Energy above Hull
0.1758
eV/atom
Uncorrected Energy
-11.6826
eV/atom
Volume/atom
19.83
ų
c/a Ratio
1.6894

Electronic Properties

Metallic
Non-metal
Band Gap
5.938
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
48.203
GPa
GVRH
23.272
GPa
Young's Modulus E
60.138
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.071
Vickers Hardness Est.
2.378
GPa
Ductility
Brittle
Anisotropy
0.256
Lame λ
32.688
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2560
Homogeneous Poisson ν
0.2920
Homogeneity
0.2920

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22957
Reference Citation

The crystal structure and related material properties of SrClF were obtained from the Materials Project database (MP-ID: mp-22957, 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_SrClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12962675
_cell_length_b   4.12962675
_cell_length_c   6.97661120
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrClF
_chemical_formula_sum   'Sr2 Cl2 F2'
_cell_volume   118.97785134
_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  0.75000000  0.75000000  0.79949823  1.0
  Sr  Sr1  1  0.25000000  0.25000000  0.20050177  1.0
  Cl  Cl2  1  0.25000000  0.25000000  0.64490334  1.0
  Cl  Cl3  1  0.75000000  0.75000000  0.35509666  1.0
  F  F4  1  0.25000000  0.75000000  0.00000000  1.0
  F  F5  1  0.75000000  0.25000000  -0.00000000  1.0
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