material

Eu(MnP)2

ID:

mp-21474

DOI:

10.17188/1196929

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
  3. Large change in b lattice parameter during relaxation.

Tags: Europium dimanganese diphosphide Europium(II) dimanganese phosphide

Material Details

Final Magnetic Moment
-7.005 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.647 eV

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

Energy Above Hull / Atom
0.072 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
6.44 g/cm3

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

Decomposes To
EuP + Mn2P
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.002 36.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 159.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.003 196.5
AlN (mp-661) <0 0 1> <0 0 1> 0.005 110.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 233.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.014 307.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.031 307.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.036 86.0
Ni (mp-23) <1 1 1> <0 0 1> 0.037 86.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.045 332.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.050 310.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.051 159.6
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.061 340.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.064 196.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.072 135.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.073 177.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.075 196.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.077 270.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.077 196.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.086 257.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.096 159.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.100 184.2
Al (mp-134) <1 1 0> <0 0 1> 0.102 184.2
CdS (mp-672) <1 0 1> <1 0 0> 0.104 230.4
Ge (mp-32) <1 1 1> <0 0 1> 0.107 233.3
Al (mp-134) <1 1 1> <0 0 1> 0.108 86.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.112 184.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.115 245.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.118 184.2
C (mp-48) <1 0 0> <0 0 1> 0.122 233.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.123 184.2
NaCl (mp-22862) <1 0 0> <1 0 1> 0.124 255.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.137 86.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.137 98.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.141 184.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.143 233.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.144 266.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.150 153.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.156 98.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.159 177.4
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.163 221.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.164 159.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.166 221.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.168 184.2
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.168 230.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.170 36.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.174 86.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.178 49.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.178 86.0
Ag (mp-124) <1 1 0> <1 1 0> 0.181 266.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 64 56 20 0 0
64 153 56 -20 -0 0
56 56 170 0 0 0
20 -20 0 70 0 -0
0 -0 0 0 70 20
0 0 0 -0 20 45
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.6 -1.8 -3.7 0 0
-3.6 9.2 -1.8 3.7 0 0
-1.8 -1.8 7.1 0 0 0
-3.7 3.7 0 16.5 0 0
0 0 0 0 16.5 -7.5
0 0 0 0 -7.5 25.7
Shear Modulus GV
57 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Mn_pv Eu
Final Energy/Atom
-8.5347 eV
Corrected Energy
-42.6737 eV
-42.6737 eV = -42.6737 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51782
  • 100582

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)