material

Eu(CdP)2

ID:

mp-22609

DOI:

10.17188/1198820


Tags: Europium(II) dicadmium phosphide

Material Details

Final Magnetic Moment
6.996 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
-0.605 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
6.20 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 197.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 197.3
C (mp-48) <0 0 1> <0 0 1> 0.004 148.0
BN (mp-984) <0 0 1> <0 0 1> 0.004 16.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 65.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.007 115.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 115.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 115.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.011 280.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.011 115.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.012 65.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.013 107.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.015 213.8
SiC (mp-7631) <1 1 1> <1 0 1> 0.017 246.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.018 213.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.020 65.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.023 280.3
C (mp-66) <1 1 0> <1 0 0> 0.025 218.0
Au (mp-81) <1 0 0> <1 1 1> 0.026 225.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.028 65.8
Ag (mp-124) <1 0 0> <1 1 1> 0.030 225.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.031 218.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.036 65.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.037 280.3
Mg (mp-153) <0 0 1> <0 0 1> 0.039 115.1
InP (mp-20351) <1 0 0> <1 1 1> 0.041 282.0
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.044 176.1
C (mp-66) <1 1 1> <0 0 1> 0.047 65.8
CdS (mp-672) <0 0 1> <0 0 1> 0.049 197.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.049 246.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.051 263.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.056 115.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.057 176.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.058 280.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.059 197.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.063 176.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.063 263.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.064 213.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.065 186.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.066 282.0
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.074 263.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.074 155.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.081 148.0
Cu (mp-30) <1 0 0> <1 0 0> 0.081 155.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.082 312.4
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.085 176.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.103 213.8
GaSe (mp-1943) <1 0 0> <1 1 0> 0.104 269.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.107 312.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.111 280.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 34 31 -2 -0 0
34 111 31 2 0 0
31 31 85 0 -0 0
-2 2 0 33 0 0
-0 0 -0 0 33 -2
0 0 0 0 -2 39
Compliance Tensor Sij (10-12Pa-1)
10.6 -2.4 -3 0.8 0 0
-2.4 10.6 -3 -0.8 0 0
-3 -3 13.9 0 0 0
0.8 -0.8 0 30.2 0 0
0 0 0 0 30.2 1.5
0 0 0 0 1.5 25.9
Shear Modulus GV
35 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Cd Eu
Final Energy/Atom
-5.1950 eV
Corrected Energy
-25.9752 eV
-25.9752 eV = -25.9752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78987

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)