material

NiAgSe2
ID:

mp-1018020
DOI:

10.17188/1350139

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.138 eV

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

Energy Above Hull / Atom
0.052 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
6.78 g/cm3

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

Decomposes To
Ag2Se + Ni3Se4 + NiSe2
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
R3m [160]
Hall
R 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.7
CdS (mp-672) <0 0 1> <0 0 1> 0.000 45.9
InP (mp-20351) <1 1 1> <0 0 1> 0.006 183.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.009 344.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.011 80.4
BN (mp-984) <0 0 1> <0 0 1> 0.011 103.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 45.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.020 275.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 218.2
Cu (mp-30) <1 0 0> <0 0 1> 0.022 91.9
Au (mp-81) <1 0 0> <1 1 0> 0.026 261.9
AlN (mp-661) <1 0 0> <0 0 1> 0.031 126.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.033 241.1
Te2W (mp-22693) <1 1 1> <0 0 1> 0.040 114.8
Si (mp-149) <1 0 0> <0 0 1> 0.043 241.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.044 45.9
Mg (mp-153) <1 1 1> <0 0 1> 0.045 241.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.046 241.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.049 45.9
GaTe (mp-542812) <1 0 0> <1 0 0> 0.054 226.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.058 172.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.058 241.1
Ag (mp-124) <1 1 0> <0 0 1> 0.065 367.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.066 172.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.068 160.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.068 130.9
Mg (mp-153) <1 0 1> <0 0 1> 0.072 149.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.073 172.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.074 229.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.075 344.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.076 226.8
AlN (mp-661) <1 1 1> <1 0 0> 0.077 226.8
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.081 229.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.085 275.6
CdS (mp-672) <1 0 0> <1 1 0> 0.086 261.9
CdS (mp-672) <1 1 0> <1 0 0> 0.086 151.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.087 310.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.092 229.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.093 310.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.096 149.3
BN (mp-984) <1 0 1> <0 0 1> 0.096 218.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.100 172.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.109 91.9
AlN (mp-661) <0 0 1> <0 0 1> 0.111 34.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.111 130.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.114 226.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.119 252.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.132 252.6
BN (mp-984) <1 1 0> <0 0 1> 0.136 298.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.138 226.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
98 47 61 -4 -0 0
47 98 61 4 0 0
61 61 117 0 -0 0
-4 4 0 14 0 0
-0 0 -0 0 14 -4
0 0 0 0 -4 25
Compliance Tensor Sij (10-12Pa-1)
16.5 -4.1 -6.5 5.6 0 0
-4.1 16.5 -6.5 -5.6 0 0
-6.5 -6.5 15.3 0 0 0
5.6 -5.6 0 76.6 0 0
0 0 0 0 76.6 11.2
0 0 0 0 11.2 41.1
Shear Modulus GV
20 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.38

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFe(BiO3)2 (mp-560185) 0.6597 0.012 4
CrFe(BiO3)2 (mp-559001) 0.6438 0.007 4
Li2Fe(PS3)2 (mp-867714) 0.6747 0.068 4
Li2Mn3SbO8 (mp-763186) 0.6693 0.000 4
LiFe2OF3 (mp-778870) 0.6834 0.043 4
VO2 (mvc-11573) 0.6224 0.151 2
SnO2 (mvc-9369) 0.6062 0.161 2
SnO2 (mvc-6946) 0.6008 0.165 2
NiAs2 (mp-505510) 0.6277 0.003 2
Bi2Pt (mp-568531) 0.6319 0.000 2
CrCuSe2 (mp-7861) 0.4398 0.247 3
CrAgS2 (mp-4182) 0.1887 0.000 3
CrAgSe2 (mp-3532) 0.2959 0.000 3
CrCuS2 (mp-5862) 0.4299 0.040 3
LiCuO2 (mp-754912) 0.4385 0.112 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
72
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ag Se
Final Energy/Atom
-4.0354 eV
Corrected Energy
-16.1416 eV
-16.1416 eV = -16.1416 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)