material

CrAgSe2
ID:

mp-3532
DOI:

10.17188/1206981

Tags: Silver chromium selenide Silver chromium selenide (1/1/2) Silver diselenochromate(III)

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.597 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
6.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.235 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

Electronic Structure

Topological data for ICSD ID 42397 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 232.9
BN (mp-984) <0 0 1> <0 0 1> 0.005 49.0
C (mp-48) <0 0 1> <0 0 1> 0.006 36.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 159.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.008 196.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.010 306.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.011 318.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.015 306.4
Ni (mp-23) <1 1 1> <0 0 1> 0.017 85.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.021 367.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.026 159.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.027 257.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.040 257.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.042 85.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.045 306.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.046 196.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.046 257.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 159.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.055 318.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.056 134.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.058 367.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.060 257.4
Ge (mp-32) <1 1 1> <0 0 1> 0.062 232.9
Al (mp-134) <1 1 1> <0 0 1> 0.062 85.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.063 257.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 196.1
Cu (mp-30) <1 1 0> <1 0 0> 0.067 318.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.068 159.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.072 269.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.076 183.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.079 196.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.079 183.9
C (mp-48) <1 0 0> <0 0 1> 0.082 232.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.082 245.1
Al (mp-134) <1 1 0> <0 0 1> 0.084 183.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.088 183.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.099 183.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.100 98.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.104 79.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.105 238.5
Al (mp-134) <1 0 0> <0 0 1> 0.105 257.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.107 367.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.109 49.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.110 85.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.115 232.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.119 159.3
GaN (mp-804) <1 0 0> <0 0 1> 0.121 134.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.123 183.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.124 208.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
91 37 52 -3 0 0
37 91 52 3 0 0
52 52 128 0 0 0
-3 3 0 17 0 0
0 0 0 0 17 -3
0 0 0 0 -3 27
Compliance Tensor Sij (10-12Pa-1)
15.2 -3.5 -4.8 3 0 0
-3.5 15.2 -4.8 -3 0 0
-4.8 -4.8 11.7 0 0 0
3 -3 0 58.3 0 0
0 0 0 0 58.3 5.9
0 0 0 0 5.9 37.5
Shear Modulus GV
24 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.12674 0.18571
0.18571 -0.18571 0.00000 -0.12674 0.00000 0.00000
0.03626 0.03626 -0.16767 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.29162 C/m2
Crystallographic Direction vmax
-0.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
15.59 0.00 -0.00
0.00 15.59 -0.00
-0.00 -0.00 14.41
Dielectric Tensor εij (total)
21.55 0.00 -0.00
0.00 21.55 -0.00
-0.00 -0.00 15.73
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
15.20
Polycrystalline dielectric constant εpoly
(total)
19.61
Refractive Index n
3.90
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrAgS2 (mp-4182) 0.1918 0.004 3
NiAgSe2 (mp-1067538) 0.2807 0.077 3
NiAgSe2 (mp-1018020) 0.2563 0.077 3
GaAgS2 (mp-1096972) 0.2581 0.178 3
ScAgS2 (mp-1094066) 0.2882 0.000 3
LiMn7(O3F)3 (mp-765039) 0.6295 0.089 4
LiMn3OF5 (mp-767199) 0.6287 0.071 4
LiFe3OF5 (mp-764579) 0.5986 0.086 4
Mg2TiWO6 (mvc-5939) 0.6368 0.125 4
Li4Fe2OF8 (mp-776724) 0.6295 0.057 4
Fe2O3 (mp-777192) 0.6133 0.123 2
Al2O3 (mp-776490) 0.6374 0.048 2
MnP4 (mp-571193) 0.6365 0.001 2
V2O3 (mp-849288) 0.6420 0.031 2
MnP4 (mp-569522) 0.6344 0.000 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7174 0.098 5
Li4Fe3Co2Sn3O16 (mp-775387) 0.7367 0.111 5
Li4V2Cr3Fe3O16 (mp-770523) 0.6996 0.892 5
NaZr2SN2Cl (mp-679669) 0.7166 0.077 5
Li4V2Cr3Co3O16 (mp-767986) 0.7123 0.131 5
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
None
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ag Se
Final Energy/Atom
-5.2307 eV
Corrected Energy
-21.8667 eV
Uncorrected energy = -20.9227 eV Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV Corrected energy = -21.8667 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 604993
  • 24799
  • 42398
  • 68423
  • 42397
Submitted by
User remarks:
  • Silver chromium selenide (1/1/2)

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)