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
-4.134 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
2.886 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

Electronic Structure

Band Structure and Density of States

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

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%)

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuHgAu2 (mp-977581) 0.0000 0.040 3
BaHg2Pb (mp-864618) 0.0000 0.000 3
Ho2AlZn (mp-864674) 0.0000 0.003 3
YbErPd2 (mp-865753) 0.0000 0.000 3
DyTmMg2 (mp-866013) 0.0000 0.002 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnCr3 (mp-971752) 0.0000 0.233 2
Li3Th (mp-977239) 0.0000 0.416 2
SmTa3 (mp-972514) 0.0000 0.480 2
In3Ga (mp-974309) 0.0000 0.046 2
Ge3Sb (mp-976122) 0.0000 0.330 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.469 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.136 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
None
U Values
--
Pseudopotentials
VASP PAW: Gd F
Final Energy/Atom
-8.7189 eV
Corrected Energy
-36.2618 eV
Uncorrected energy = -34.8758 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -36.2618 eV

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)