material

SrAgP
ID:

mp-10667
DOI:

10.17188/1187272

Tags: Silver strontium phosphide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Unknown
Formation Energy / Atom
-0.759 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.114 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

Band Structure

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

sign indicates spin ↑ ↓

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]
BN (mp-984) <0 0 1> <0 0 1> 0.001 153.3
CdS (mp-672) <1 0 1> <1 0 0> 0.003 260.6
Cu (mp-30) <1 1 1> <0 0 1> 0.004 68.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 323.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 68.1
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.018 286.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.023 255.4
Ag (mp-124) <1 1 1> <0 0 1> 0.024 119.2
C (mp-48) <0 0 1> <0 0 1> 0.024 68.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 68.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.030 17.0
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.039 204.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.041 272.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.044 129.0
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.053 257.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.057 272.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.060 257.9
Te2W (mp-22693) <0 1 0> <1 1 1> 0.063 266.8
InP (mp-20351) <1 1 0> <1 0 0> 0.070 148.9
Cu (mp-30) <1 0 0> <0 0 1> 0.074 272.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.075 272.5
Au (mp-81) <1 1 1> <0 0 1> 0.082 119.2
Mg (mp-153) <1 0 1> <0 0 1> 0.085 323.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.088 255.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.090 51.1
Mg (mp-153) <1 0 0> <1 0 0> 0.092 335.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.093 221.4
GaSb (mp-1156) <1 1 0> <1 0 1> 0.093 163.7
PbSe (mp-2201) <1 1 0> <1 0 1> 0.094 163.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.097 186.1
CdSe (mp-2691) <1 1 0> <1 0 1> 0.097 163.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.101 255.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.103 257.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.104 260.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.105 322.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.105 322.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.117 51.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.120 260.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.123 221.4
BN (mp-984) <1 0 0> <1 1 1> 0.124 133.4
Si (mp-149) <1 1 1> <0 0 1> 0.125 51.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.128 68.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.129 322.4
SiC (mp-8062) <1 1 0> <1 0 1> 0.133 81.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.134 322.4
C (mp-66) <1 1 0> <1 0 1> 0.140 163.7
BN (mp-984) <1 1 1> <1 0 0> 0.141 335.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.143 68.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.143 272.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.144 255.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
127 46 26 0 0 0
46 127 26 0 0 0
26 26 76 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
9.4 -3 -2.2 0 0 0
-3 9.4 -2.2 0 0 0
-2.2 -2.2 14.7 0 0 0
0 0 0 33.7 0 0
0 0 0 0 33.7 0
0 0 0 0 0 24.7
Shear Modulus GV
35 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
380.76 0.00 0.00
0.00 380.76 0.00
0.00 0.00 9.00
Dielectric Tensor εij (total)
402.15 0.00 0.00
0.00 402.14 0.00
0.00 0.00 29.06
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
256.84
Polycrystalline dielectric constant εpoly
(total)
277.78
Refractive Index n
16.03
Potentially ferroelectric?
True

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UGa2 (mp-20632) 0.0014 0.138 2
PuSi2 (mp-10186) 0.0053 0.009 2
ThAl2 (mp-669) 0.0043 0.000 2
TmSi2 (mp-772) 0.0047 0.000 2
ErSi2 (mp-2145) 0.0074 0.054 2
LaNiSb (mp-9235) 0.0003 0.000 3
CaCuAs (mp-4120) 0.0049 0.000 3
SrZnPb (mp-1019280) 0.0007 0.015 3
UCuGe (mp-11833) 0.0061 0.079 3
YPPt (mp-16304) 0.0019 0.000 3
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
30
U Values
--
Pseudopotentials
VASP PAW: P Sr_sv Ag
Final Energy/Atom
-4.0662 eV
Corrected Energy
-24.3974 eV
-24.3974 eV = -24.3974 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52596
Submitted by

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)