material

Ba(SbPd)2
ID:

mp-6963
DOI:

10.17188/1284986

Tags: Barium dipalladium diantimonide

Material Details

Final Magnetic Moment
0.001 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
-0.783 eV

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

Energy Above Hull / Atom
0.020 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
7.70 g/cm3

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

Decomposes To
Ba(SbPd)2
Band Gap
0.000 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

Electronic Structure

Topological data for ICSD ID 61197 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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.

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 296.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.005 114.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.006 228.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.008 296.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.008 205.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.020 114.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.022 228.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.029 91.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.037 159.7
Ge (mp-32) <1 0 0> <0 0 1> 0.038 296.5
C (mp-66) <1 0 0> <0 0 1> 0.041 114.0
Ag (mp-124) <1 1 1> <1 1 1> 0.049 237.6
CdS (mp-672) <1 0 1> <1 1 0> 0.052 227.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.063 227.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.066 174.9
LiF (mp-1138) <1 1 0> <1 1 1> 0.086 237.6
C (mp-66) <1 1 0> <1 0 1> 0.089 291.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.090 182.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.096 303.4
C (mp-48) <0 0 1> <0 0 1> 0.097 182.5
Mg (mp-153) <0 0 1> <0 0 1> 0.098 182.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.098 205.3
GaN (mp-804) <1 0 0> <1 1 1> 0.108 237.6
BN (mp-984) <1 0 0> <1 0 0> 0.109 268.2
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.110 291.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.114 303.4
CdS (mp-672) <1 0 0> <1 1 0> 0.116 227.6
Au (mp-81) <1 1 1> <1 1 1> 0.117 237.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.118 364.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.119 205.3
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.128 291.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.131 227.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.132 268.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.144 205.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.153 114.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.160 227.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.162 182.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.163 303.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.163 182.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.166 114.0
Mg (mp-153) <1 0 1> <1 0 0> 0.172 321.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.172 268.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.174 273.7
Cu (mp-30) <1 1 0> <1 0 1> 0.183 291.4
Al (mp-134) <1 1 0> <1 1 0> 0.185 227.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.185 291.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.191 205.3
AlN (mp-661) <1 1 1> <0 0 1> 0.196 114.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.198 303.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.220 114.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
114 32 45 0 0 0
32 114 45 0 0 0
45 45 91 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
11.1 -1.1 -4.9 0 0 0
-1.1 11.1 -4.9 0 0 0
-4.9 -4.9 15.9 0 0 0
0 0 0 60.9 0 0
0 0 0 0 60.9 0
0 0 0 0 0 56.8
Shear Modulus GV
23 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce(FeSi)2 (mp-3035) 0.0638 0.000 3
Ce(NiSn)2 (mp-22026) 0.0115 0.077 3
Pr(GeRu)2 (mp-569607) 0.0589 0.000 3
La(GeRu)2 (mp-19900) 0.0238 0.000 3
Pr(SiRu)2 (mp-4904) 0.0505 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.5842 0.000 4
EuGa4 (mp-21884) 0.4318 0.000 2
ThZn4 (mp-536) 0.4171 0.000 2
SrGa4 (mp-1827) 0.4303 0.000 2
BaAl4 (mp-1903) 0.4371 0.000 2
BaGa4 (mp-335) 0.3478 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 Sb Pd
Final Energy/Atom
-4.8907 eV
Corrected Energy
-24.4534 eV
-24.4534 eV = -24.4534 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 61197
Submitted by
User remarks:
  • Barium dipalladium diantimonide

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)