material

LaCuSe2

ID:

mp-11790

DOI:

10.17188/1188379


Tags: High pressure experimental phase Lanthanum copper(I) selenide Lanthanum copper selenide (1/1/2)

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
Non-magnetic
Formation Energy / Atom
-1.335 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
6.37 g/cm3

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

Decomposes To
Stable
Band Gap
0.880 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 260.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.005 241.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.011 222.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.016 197.6
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.017 331.9
InAs (mp-20305) <1 1 1> <1 0 0> 0.020 331.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.021 276.6
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.022 284.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.024 276.6
AlN (mp-661) <0 0 1> <0 1 0> 0.024 296.3
GaN (mp-804) <1 0 1> <1 0 -1> 0.027 284.7
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.028 247.0
Au (mp-81) <1 1 0> <1 0 0> 0.042 221.2
Ag (mp-124) <1 1 0> <1 0 0> 0.044 221.2
CdS (mp-672) <0 0 1> <0 1 0> 0.045 197.6
SiC (mp-7631) <1 0 0> <1 0 -1> 0.047 142.3
Mg (mp-153) <1 0 1> <1 0 -1> 0.060 284.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.065 161.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.070 331.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.071 331.9
InAs (mp-20305) <1 1 0> <1 0 1> 0.072 161.1
CdWO4 (mp-19387) <1 1 0> <0 1 1> 0.073 287.2
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.078 161.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.083 241.6
AlN (mp-661) <1 1 1> <0 1 0> 0.084 345.7
Te2Mo (mp-602) <1 1 0> <1 0 -1> 0.090 284.7
C (mp-66) <1 1 0> <1 0 1> 0.093 161.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.100 80.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.103 80.5
C (mp-66) <1 0 0> <0 1 0> 0.112 296.3
LaF3 (mp-905) <0 0 1> <1 0 0> 0.115 276.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.117 345.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.118 276.6
BN (mp-984) <1 1 0> <1 0 0> 0.128 165.9
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.128 215.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.133 296.6
Te2W (mp-22693) <0 1 0> <1 0 1> 0.137 161.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.137 221.2
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.137 296.6
Te2W (mp-22693) <1 1 0> <1 0 0> 0.146 110.6
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.154 161.1
MoSe2 (mp-1634) <1 0 0> <1 1 -1> 0.160 259.9
Mg (mp-153) <1 0 0> <0 1 1> 0.166 287.2
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.168 213.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.168 222.5
Au (mp-81) <1 0 0> <0 1 0> 0.173 296.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.178 161.1
GaN (mp-804) <1 0 0> <0 1 1> 0.186 287.2
LaF3 (mp-905) <1 1 0> <1 0 0> 0.192 276.6
SiC (mp-11714) <1 0 1> <0 1 1> 0.193 287.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 37 39 0 2 0
37 117 42 0 3 0
39 42 75 0 -3 0
0 0 0 37 0 3
2 3 -3 0 25 0
0 0 0 3 0 32
Compliance Tensor Sij (10-12Pa-1)
14.6 -2.4 -6.3 0 -1.9 0
-2.4 11.2 -5.1 0 -1.6 0
-6.3 -5.1 19.6 0 3.7 0
0 0 0 27.1 0 -2.7
-1.9 -1.6 3.7 0 40.5 0
0 0 0 -2.7 0 31.3
Shear Modulus GV
30 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiTlCuTe3 (mp-9344) 0.6580 0.000 4
NaZrCuTe3 (mp-505173) 0.7228 0.000 4
K2TeClF5 (mp-554532) 0.7335 0.000 4
RbHfAgTe3 (mp-9780) 0.7233 0.000 4
LaCuTeS (mp-10288) 0.7296 0.000 4
UF5 (mp-1760) 0.6475 0.046 2
P3Rh4 (mp-621581) 0.6087 0.017 2
Ag2Se (mp-568971) 0.6058 0.007 2
FeS (mp-22652) 0.6473 0.172 2
LaSe2 (mp-28223) 0.6844 0.134 2
NdCuS2 (mp-10495) 0.1819 0.000 3
PrCuSe2 (mp-11792) 0.1203 0.000 3
PrCuS2 (mp-16684) 0.1550 0.000 3
NdCuSe2 (mp-3739) 0.1438 0.000 3
LaCuS2 (mp-4841) 0.1862 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
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se La
Final Energy/Atom
-5.3412 eV
Corrected Energy
-85.4596 eV
-85.4596 eV = -85.4596 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628252
  • 99675
  • 628251
Submitted by
User remarks:
  • High pressure experimental phase
  • Lanthanum copper 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)