material

Tb2B4C
ID:

mp-1025379
DOI:

10.17188/1355546

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
-0.552 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
7.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.039 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
C (mp-48) <0 0 1> <0 0 1> 216.2
C (mp-48) <1 0 0> <0 1 0> 75.2
C (mp-48) <1 0 1> <0 1 0> 125.3
C (mp-48) <1 1 0> <1 0 0> 100.1
C (mp-48) <1 1 1> <0 0 1> 237.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 237.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 216.2
AlN (mp-661) <0 0 1> <0 1 0> 200.5
AlN (mp-661) <1 0 0> <1 0 0> 250.2
AlN (mp-661) <1 0 1> <1 1 1> 180.0
AlN (mp-661) <1 1 0> <0 1 1> 165.5
AlN (mp-661) <1 1 1> <0 1 1> 297.9
CeO2 (mp-20194) <1 0 0> <0 1 0> 175.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 125.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 259.5
GaAs (mp-2534) <1 0 0> <0 0 1> 173.0
GaAs (mp-2534) <1 1 0> <0 1 0> 225.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 345.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 200.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 175.4
SiO2 (mp-6930) <1 0 0> <0 1 1> 165.5
SiO2 (mp-6930) <1 0 1> <0 1 1> 297.9
SiO2 (mp-6930) <1 1 0> <0 1 1> 331.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 259.5
KCl (mp-23193) <1 0 0> <0 0 1> 43.2
KCl (mp-23193) <1 1 0> <0 0 1> 237.8
KCl (mp-23193) <1 1 1> <0 0 1> 216.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 345.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 165.5
DyScO3 (mp-31120) <1 0 0> <1 1 1> 240.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 225.6
InAs (mp-20305) <1 0 0> <0 0 1> 345.9
InAs (mp-20305) <1 1 1> <1 0 0> 200.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 173.0
ZnSe (mp-1190) <1 1 0> <0 1 0> 225.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 163.5
KTaO3 (mp-3614) <1 1 0> <0 1 0> 225.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 200.2
InP (mp-20351) <1 0 0> <0 0 1> 173.0
Te2W (mp-22693) <0 0 1> <0 1 1> 364.1
Te2W (mp-22693) <0 1 1> <0 0 1> 302.7
Te2W (mp-22693) <1 0 0> <1 1 1> 300.0
Te2W (mp-22693) <1 1 0> <1 1 0> 111.9
CdWO4 (mp-19387) <0 0 1> <0 1 1> 297.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 180.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 237.8
CdWO4 (mp-19387) <1 0 0> <0 1 1> 331.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 223.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 167.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 259.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCuCO3 (mp-753425) 0.7335 0.048 4
Rb2Be2O3 (mp-755999) 0.7216 0.012 3
K2Be2O3 (mp-754587) 0.6823 0.036 3
Er2B4C (mp-1025246) 0.0737 0.000 3
Ho2B4C (mp-1025183) 0.0473 0.000 3
Dy2B4C (mp-568541) 0.0230 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Tb_3 B C
Final Energy/Atom
-7.0083 eV
Corrected Energy
-49.0583 eV
-49.0583 eV = -49.0583 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Pauling file
  • MP user submission

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)