material

GdMn3
ID:

mp-976591
DOI:

10.17188/1315300

Material Details

Final Magnetic Moment
-27.829 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
0.381 eV

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

Energy Above Hull / Atom
0.381 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
8.03 g/cm3

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

Decomposes To
Mn + Gd
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 271.3
AlN (mp-661) <0 0 1> <0 0 1> 213.2
AlN (mp-661) <1 0 0> <1 0 1> 200.0
AlN (mp-661) <1 0 1> <0 0 1> 121.8
AlN (mp-661) <1 1 0> <1 1 0> 224.5
AlN (mp-661) <1 1 1> <1 1 0> 224.5
GaN (mp-804) <1 0 0> <1 1 0> 134.7
GaN (mp-804) <1 0 1> <1 0 0> 207.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 91.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 259.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 337.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 213.2
KCl (mp-23193) <1 1 0> <1 0 0> 233.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 280.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 360.0
BaF2 (mp-1029) <1 0 0> <1 1 0> 269.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 269.4
BaF2 (mp-1029) <1 1 1> <1 0 0> 207.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 311.1
InAs (mp-20305) <1 0 0> <1 1 0> 269.4
InAs (mp-20305) <1 1 0> <1 1 0> 269.4
InAs (mp-20305) <1 1 1> <0 0 1> 274.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 224.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 207.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 311.1
GaN (mp-804) <0 0 1> <1 0 0> 259.2
GaN (mp-804) <1 1 0> <1 1 0> 224.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 80.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 280.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 269.4
CdS (mp-672) <1 0 0> <1 0 0> 207.4
CdS (mp-672) <1 1 1> <1 1 0> 269.4
LiF (mp-1138) <1 0 0> <1 0 1> 120.0
LiF (mp-1138) <1 1 1> <0 0 1> 30.5
KCl (mp-23193) <1 1 1> <0 0 1> 213.2
Te2W (mp-22693) <0 0 1> <1 1 1> 271.3
Te2W (mp-22693) <0 1 0> <1 1 0> 314.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 134.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 160.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 337.0
TePb (mp-19717) <1 1 1> <0 0 1> 213.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 274.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 285.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 121.8
CdS (mp-672) <0 0 1> <1 0 0> 259.2
CdS (mp-672) <1 1 0> <1 0 1> 360.0
LiF (mp-1138) <1 1 0> <0 0 1> 121.8
BN (mp-984) <1 0 1> <1 1 1> 162.8
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 314.3
YVO4 (mp-19133) <0 0 1> <1 1 0> 314.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmNi3 (mp-863718) 0.1853 0.000 2
AcGe3 (mp-862665) 0.1237 0.000 2
PmSi3 (mp-865464) 0.1737 0.000 2
PrAl3 (mp-12553) 0.2597 0.000 2
NdAl3 (mp-16513) 0.2375 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Gd Mn_pv
Final Energy/Atom
-10.0134 eV
Corrected Energy
-80.1073 eV
-80.1073 eV = -80.1073 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)