material

SrCuF4

ID:

mp-12265

DOI:

10.17188/1188678


Tags: High pressure experimental phase Strontium tetrafluorocuprate

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.061 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.26 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.760 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 33.1
Ge (mp-32) <1 0 0> <0 0 1> 0.002 33.1
C (mp-66) <1 0 0> <0 0 1> 0.002 165.7
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.003 139.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.007 139.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.008 33.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.009 232.0
Ni (mp-23) <1 1 0> <1 1 1> 0.009 279.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 265.1
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.012 209.8
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.012 209.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.013 33.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.015 232.0
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.016 209.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.018 66.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.022 265.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.024 165.7
Ge (mp-32) <1 1 0> <1 0 1> 0.025 139.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.032 139.9
Al (mp-134) <1 1 0> <1 0 1> 0.037 69.9
AlN (mp-661) <1 1 0> <1 0 0> 0.038 246.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.043 307.9
BN (mp-984) <0 0 1> <0 0 1> 0.046 265.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.051 165.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.051 165.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.053 307.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.054 69.9
GaN (mp-804) <0 0 1> <0 0 1> 0.055 331.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.056 331.4
Cu (mp-30) <1 0 0> <0 0 1> 0.057 66.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.059 69.9
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.060 69.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.063 279.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.068 265.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.070 69.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.071 139.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.072 265.1
Si (mp-149) <1 0 0> <0 0 1> 0.076 265.1
Al (mp-134) <1 0 0> <0 0 1> 0.076 33.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.081 165.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.082 232.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.084 307.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.086 132.5
NaCl (mp-22862) <1 1 0> <1 0 1> 0.102 139.9
GaN (mp-804) <1 0 0> <1 0 0> 0.102 307.9
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.106 139.9
BN (mp-984) <1 0 1> <0 0 1> 0.110 265.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.111 87.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.112 298.2
CdS (mp-672) <1 1 1> <1 1 0> 0.114 261.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 49 50 0 0 0
49 91 50 0 0 0
50 50 124 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
17 -7 -4 0 0 0
-7 17 -4 0 0 0
-4 -4 11.3 0 0 0
0 0 0 40.5 0 0
0 0 0 0 40.5 0
0 0 0 0 0 30.8
Shear Modulus GV
27 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdPbF4 (mp-20805) 0.1948 0.000 3
NaAuF4 (mp-7388) 0.1850 0.000 3
AgAuF4 (mp-16060) 0.1292 0.000 3
NaAgF4 (mp-7386) 0.2026 0.000 3
LiCuF4 (mp-753541) 0.1648 0.044 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: F Cu_pv Sr_sv
Final Energy/Atom
-4.9718 eV
Corrected Energy
-59.6614 eV
-59.6614 eV = -59.6614 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9927
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium tetrafluorocuprate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)