material

LaCuTeO

ID:

mp-546790

DOI:

10.17188/1267251


Tags: Lanthanum copper(I) oxide telluride Oxolanthanum copper(I) telluride

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
-2.083 eV

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

Energy Above Hull / Atom
0.007 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
7.00 g/cm3

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

Decomposes To
La2TeO2 + Cu + CuTe
Band Gap
1.197 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 227.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.002 157.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.005 157.5
GaN (mp-804) <1 0 1> <0 0 1> 0.009 210.0
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.009 214.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 87.5
Au (mp-81) <1 0 0> <0 0 1> 0.017 17.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.020 87.5
CdS (mp-672) <1 0 0> <1 0 1> 0.026 86.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.029 55.5
Ag (mp-124) <1 1 1> <1 0 1> 0.030 300.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.030 353.3
Ag (mp-124) <1 1 0> <0 0 1> 0.032 122.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.032 87.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.033 140.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.033 314.9
CdS (mp-672) <0 0 1> <0 0 1> 0.033 122.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.036 367.4
AlN (mp-661) <1 1 1> <0 0 1> 0.037 314.9
Au (mp-81) <1 1 1> <1 0 1> 0.039 300.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.040 87.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.040 227.4
Au (mp-81) <1 1 0> <0 0 1> 0.044 122.5
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.045 300.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.049 300.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.050 196.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.054 122.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.057 274.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.063 314.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.064 87.5
Ag (mp-124) <1 0 0> <0 0 1> 0.065 17.5
AlN (mp-661) <1 0 0> <1 1 0> 0.065 111.0
CdS (mp-672) <1 0 1> <1 0 1> 0.067 128.9
BN (mp-984) <1 1 1> <1 0 0> 0.069 274.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.071 314.0
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.073 174.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.084 274.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.085 314.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.086 157.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.088 297.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.090 274.8
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.102 300.8
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.109 291.0
InP (mp-20351) <1 0 0> <0 0 1> 0.113 35.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.117 87.5
Mg (mp-153) <1 0 1> <0 0 1> 0.123 210.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.123 157.0
Cu (mp-30) <1 1 1> <0 0 1> 0.128 367.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.130 157.5
Cu (mp-30) <1 1 0> <0 0 1> 0.132 262.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 41 47 0 0 0
41 137 47 0 0 0
47 47 78 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
9.3 -1.1 -4.9 0 0 0
-1.1 9.3 -4.9 0 0 0
-4.9 -4.9 18.8 0 0 0
0 0 0 75.3 0 0
0 0 0 0 75.3 0
0 0 0 0 0 27.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.34

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdCuSeO (mp-505262) 0.0931 0.003 4
NdZnAsO (mp-7061) 0.0532 0.000 4
LaFeAsO (mp-24945) 0.0651 0.099 4
PrFeAsO (mp-510622) 0.0668 0.138 4
SmCuSeO (mp-9194) 0.0982 0.001 4
ZnSe (mp-569679) 0.4840 0.160 2
FeSe (mp-20311) 0.4028 0.000 2
TiSe (mp-13152) 0.5154 0.297 2
CoSe (mp-604908) 0.4545 0.008 2
FeS (mp-505531) 0.4726 0.000 2
CaHI (mp-24204) 0.2749 0.000 3
YBrO (mp-768906) 0.2908 0.003 3
SrHI (mp-24205) 0.2704 0.000 3
GdBrO (mp-29797) 0.2713 0.000 3
ScClO (mp-989195) 0.2771 0.073 3
SrNd5Fe6(AsO)6 (mp-694989) 0.3001 0.174 5
Nd5Fe5As5O4F (mp-698941) 0.4360 0.160 5
SrNd7Fe8(AsO)8 (mp-705458) 0.2919 0.162 5
NaSr7Cu8(SF)8 (mp-603276) 0.4034 0.007 5
Sm6Fe6As6O5F (mp-697821) 0.4410 0.171 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
32
U Values
--
Pseudopotentials
VASP PAW: O Te La O Cu_pv Te Cu_pv
Final Energy/Atom
-6.1828 eV
Corrected Energy
-50.8673 eV
-50.8673 eV = -49.4627 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416522
  • 154591

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)