material

Ba(CuSe)2

ID:

mp-10437

DOI:

10.17188/1187120


Tags: High pressure experimental phase

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
FM
Formation Energy / Atom
-0.851 eV

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

Energy Above Hull / Atom
0.036 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
6.41 g/cm3

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

Decomposes To
BaSe + Cu3Se2 + Cu
Band Gap
0.711 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 33.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 149.4
Si (mp-149) <1 0 0> <0 0 1> 0.000 149.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.003 215.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.007 33.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.009 16.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.011 215.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 265.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.013 66.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.018 265.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.019 33.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.020 166.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.021 215.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.039 315.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.042 228.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.046 155.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.047 76.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.047 76.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.049 166.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 152.0
Al (mp-134) <1 1 0> <0 0 1> 0.052 116.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.052 215.0
GaN (mp-804) <1 0 0> <1 0 1> 0.060 168.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.069 228.0
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.070 281.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.071 215.8
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.076 315.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.080 282.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.083 116.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.084 332.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.085 228.0
LiF (mp-1138) <1 1 1> <1 1 0> 0.087 228.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.088 83.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.094 149.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.096 311.2
Cu (mp-30) <1 0 0> <0 0 1> 0.096 66.4
AlN (mp-661) <1 0 1> <0 0 1> 0.097 199.2
Mg (mp-153) <1 0 0> <1 0 1> 0.098 168.7
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.107 155.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.109 132.8
Te2W (mp-22693) <0 1 1> <1 1 1> 0.115 233.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.117 315.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.122 249.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.123 215.8
BN (mp-984) <1 1 0> <1 1 0> 0.124 304.0
BN (mp-984) <1 0 1> <1 0 1> 0.124 225.0
Al (mp-134) <1 0 0> <0 0 1> 0.125 16.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.126 116.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.139 132.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.142 228.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 18 38 0 0 0
18 106 38 0 0 0
38 38 86 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
11.1 -0.2 -4.8 0 0 0
-0.2 11.1 -4.8 0 0 0
-4.8 -4.8 15.8 0 0 0
0 0 0 67.7 0 0
0 0 0 0 67.7 0
0 0 0 0 0 67.8
Shear Modulus GV
23 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(ZnP)2 (mp-7426) 0.1369 0.000 3
Ba(AlGe)2 (mp-31059) 0.2593 0.009 3
Ba(AsRh)2 (mp-568113) 0.1909 0.000 3
Ba(ZnAs)2 (mp-570198) 0.0808 0.029 3
Ba(CuS)2 (mp-4255) 0.0723 0.017 3
KLiZnS2 (mp-774907) 0.3714 0.000 4
TmBi2ClO4 (mp-546082) 0.6774 0.000 4
LuBi2ClO4 (mp-550805) 0.6702 0.000 4
KLiMnS2 (mp-753940) 0.3553 0.000 4
BiPbClO2 (mp-23084) 0.5619 0.000 4
NbS2 (mp-1008860) 0.7193 0.271 2
YCu2Bi2(SeO2)2 (mp-550306) 0.7381 0.000 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: Cu_pv Se Ba_sv
Final Energy/Atom
-4.2714 eV
Corrected Energy
-21.3569 eV
-21.3569 eV = -21.3569 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 89576
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium dicopper(I) selenide - beta - HT

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)