material

GdF3
ID:

mp-972965
DOI:

10.17188/1313980

Material Details

Final Magnetic Moment
-7.000 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
-4.129 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
7.83 g/cm3

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

Decomposes To
Stable
Band Gap
2.865 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.120 128.4
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.108 96.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.091 32.1
CdS (mp-672) <0 0 1> <1 0 0> -0.060 320.9
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.060 96.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.059 96.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.059 320.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.058 224.6
GaN (mp-804) <0 0 1> <1 0 0> -0.051 160.5
BN (mp-984) <0 0 1> <1 0 0> -0.050 192.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.050 160.5
Te2W (mp-22693) <0 1 1> <1 0 0> -0.040 288.8
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.026 32.1
ZnO (mp-2133) <1 0 0> <1 0 0> -0.017 192.5
WS2 (mp-224) <0 0 1> <1 0 0> -0.016 160.5
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.015 160.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.014 160.5
ZnO (mp-2133) <0 0 1> <1 0 0> -0.004 224.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.002 224.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 288.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 32.1
BN (mp-984) <1 0 1> <1 1 0> 0.003 181.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.004 222.3
Ni (mp-23) <1 0 0> <1 0 0> 0.004 160.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.004 64.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.007 90.8
CdS (mp-672) <1 0 0> <1 1 0> 0.007 317.7
C (mp-66) <1 0 0> <1 0 0> 0.010 64.2
C (mp-48) <0 0 1> <1 0 0> 0.014 256.7
Al (mp-134) <1 1 1> <1 0 0> 0.014 224.6
Au (mp-81) <1 1 0> <1 1 0> 0.020 272.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.025 317.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.027 224.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.027 222.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.032 222.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.032 288.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.033 181.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.033 96.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.034 136.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.034 288.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.034 222.3
Mg (mp-153) <0 0 1> <1 0 0> 0.035 160.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.040 166.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.041 224.6
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.043 317.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.043 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.050 45.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.053 64.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.053 55.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.056 45.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
121 146 146 0 -0 0
146 121 146 0 0 0
146 146 121 -0 0 0
0 0 -0 81 0 0
-0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
-25.8 14.1 14.1 0 0 0
14.1 -25.8 14.1 0 0 0
14.1 14.1 -25.8 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 12.3
Shear Modulus GV
44 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
-41 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
-10.38
Poisson's Ratio
0.49

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Li3Th (mp-977239) 0.0000 0.419 2
NdAu3 (mp-975073) 0.0000 0.014 2
Ag3Ge (mp-985283) 0.0000 0.105 2
Li3Pt (mp-867227) 0.0000 0.000 2
GaSi3 (mp-983359) 0.0000 0.477 2
Be2RhPt (mp-862600) 0.0000 0.000 3
AlZnIr2 (mp-862705) 0.0000 0.000 3
MgAlAg2 (mp-865919) 0.0000 0.000 3
YCdAg2 (mp-865503) 0.0000 0.000 3
Yb2BiAu (mp-865800) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
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
28
U Values
--
Pseudopotentials
VASP PAW: Gd F
Final Energy/Atom
-8.7188 eV
Corrected Energy
-34.8754 eV
-34.8754 eV = -34.8754 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)