material

BaSe2
ID:

mp-7547
DOI:

10.17188/1289525

Tags: Barium selenide (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
NM
Formation Energy / Atom
-1.394 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
4.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.172 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 16358 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 1 0> <1 0 1> 82.7
AlN (mp-661) <1 1 1> <1 1 -1> 288.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 343.2
GaAs (mp-2534) <1 0 0> <1 0 -1> 250.8
BaF2 (mp-1029) <1 1 0> <1 1 -1> 288.5
GaN (mp-804) <0 0 1> <1 0 -1> 250.8
GaN (mp-804) <1 0 1> <0 1 0> 246.1
GaN (mp-804) <1 1 1> <1 0 -1> 250.8
KCl (mp-23193) <1 1 0> <1 1 -1> 288.5
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 250.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 165.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 333.8
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 250.8
DyScO3 (mp-31120) <1 1 1> <0 1 1> 286.7
InAs (mp-20305) <1 0 0> <1 0 -1> 200.7
ZnSe (mp-1190) <1 0 0> <1 0 -1> 250.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 343.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 196.1
CdS (mp-672) <0 0 1> <1 0 0> 333.8
CdS (mp-672) <1 1 0> <0 1 0> 246.1
LiF (mp-1138) <1 1 0> <0 0 1> 343.2
LiF (mp-1138) <1 1 1> <1 0 -1> 200.7
AlN (mp-661) <0 0 1> <1 1 -1> 288.5
AlN (mp-661) <1 0 0> <1 0 0> 47.7
AlN (mp-661) <1 0 1> <0 1 0> 246.1
CeO2 (mp-20194) <1 0 0> <1 0 -1> 250.8
BaF2 (mp-1029) <1 0 0> <1 0 -1> 200.7
GaN (mp-804) <1 0 0> <1 1 -1> 288.5
GaN (mp-804) <1 1 0> <1 0 0> 333.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 343.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 82.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 143.0
KCl (mp-23193) <1 0 0> <1 0 -1> 200.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 333.8
Te2W (mp-22693) <0 0 1> <1 0 0> 238.4
Te2W (mp-22693) <0 1 1> <0 1 1> 286.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 190.7
TePb (mp-19717) <1 1 0> <1 0 0> 190.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 82.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 95.4
CdTe (mp-406) <1 1 0> <1 0 0> 190.7
Ag (mp-124) <1 0 0> <0 1 0> 246.1
SiC (mp-7631) <0 0 1> <1 0 0> 333.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 343.2
GaSe (mp-1943) <1 0 1> <1 0 -1> 200.7
MgO (mp-1265) <1 1 0> <1 0 0> 286.1
TiO2 (mp-2657) <0 0 1> <1 0 -1> 200.7
TiO2 (mp-2657) <1 0 0> <1 0 -1> 250.8
BN (mp-984) <0 0 1> <0 1 1> 191.1
BN (mp-984) <1 0 0> <1 0 -1> 150.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
51 22 25 0 -5 0
22 41 22 0 3 0
25 22 45 0 2 0
0 0 0 14 0 4
-5 3 2 0 12 0
0 0 0 4 0 14
Compliance Tensor Sij (10-12Pa-1)
33.2 -12 -13.2 0 20 0
-12 37.3 -10.9 0 -11.7 0
-13.2 -10.9 35 0 -9.8 0
0 0 0 78.8 0 -21.2
20 -11.7 -9.8 0 96.7 0
0 0 0 -21.2 0 74.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.73 0.00 -2.98
0.00 6.65 -0.00
-2.98 -0.00 6.34
Dielectric Tensor εij (total)
14.87 0.00 -2.79
0.00 13.02 0.00
-2.79 0.00 11.34
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.91
Polycrystalline dielectric constant εpoly
(total)
13.08
Refractive Index n
2.81
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaS2 (mp-684) 0.4277 0.000 2
YbS2 (mp-672705) 0.3083 0.000 2
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: Ba_sv Se
Final Energy/Atom
-4.3639 eV
Corrected Energy
-28.0712 eV
Uncorrected energy = -26.1832 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -28.0712 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 16358
Submitted by
User remarks:
  • Barium selenide (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)