material

Cr3B4

ID:

mp-889

DOI:

10.17188/1312811


Tags: Chromium(IV) boride - eta Chromium boride (3/4) Chromium(IV) boride

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
Unknown
Formation Energy / Atom
-0.464 eV

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

Energy Above Hull / Atom
0.010 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
5.91 g/cm3

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

Decomposes To
CrB + CrB4
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.009 111.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.018 249.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.024 240.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.032 77.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.035 77.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.035 154.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.038 77.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.042 42.9
Ag (mp-124) <1 0 0> <0 0 1> 0.077 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.078 42.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.082 228.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.089 108.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.090 163.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.090 77.3
Ni (mp-23) <1 0 0> <0 0 1> 0.099 111.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.099 249.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.110 274.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.130 216.3
AlN (mp-661) <1 1 0> <0 0 1> 0.136 163.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.138 77.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.141 214.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.145 292.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.153 214.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.160 77.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.161 274.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.167 223.3
Au (mp-81) <1 0 0> <0 0 1> 0.168 17.2
Cu (mp-30) <1 1 0> <0 0 1> 0.170 128.8
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.171 190.3
Cu (mp-30) <1 1 1> <0 0 1> 0.172 180.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.179 111.7
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.192 300.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.199 266.3
C (mp-48) <0 0 1> <0 0 1> 0.211 94.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.222 171.8
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.224 240.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.239 154.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.260 249.1
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.304 78.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.305 180.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.305 223.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.308 249.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.313 111.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.329 231.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.361 216.3
GaTe (mp-542812) <0 0 1> <0 0 1> 0.362 223.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.362 266.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.364 137.4
Ag (mp-124) <1 1 0> <0 0 1> 0.365 120.2
Mg (mp-153) <1 0 1> <0 0 1> 0.368 171.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
604 161 172 0 0 0
161 610 166 0 0 0
172 166 490 0 0 0
0 0 0 199 0 0
0 0 0 0 236 0
0 0 0 0 0 222
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.4 -0.5 0 0 0
-0.4 1.9 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 5 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.5
Shear Modulus GV
212 GPa
Bulk Modulus KV
300 GPa
Shear Modulus GR
209 GPa
Bulk Modulus KR
298 GPa
Shear Modulus GVRH
211 GPa
Bulk Modulus KVRH
299 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: B Cr_pv
Final Energy/Atom
-8.4110 eV
Corrected Energy
-58.8767 eV
-58.8767 eV = -58.8767 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 613478
  • 33704
  • 613489
  • 613459
  • 40791
  • 76734

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)