material

TaFe2
ID:

mp-568077
DOI:

10.17188/1274236

Tags: Iron tantalum (2/1)

Material Details

Final Magnetic Moment
0.015 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
-0.179 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
12.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 633778 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 128.5
Ni (mp-23) <1 1 1> <0 0 1> 0.006 255.2
C (mp-48) <1 0 0> <1 1 0> 0.008 192.7
Al (mp-134) <1 1 1> <0 0 1> 0.013 255.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.024 128.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 128.5
BN (mp-984) <0 0 1> <0 0 1> 0.030 137.4
Mg (mp-153) <0 0 1> <0 0 1> 0.039 78.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.051 185.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.052 137.4
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.054 134.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.058 255.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.059 176.7
AlN (mp-661) <0 0 1> <0 0 1> 0.059 58.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.066 128.5
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.068 209.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.097 293.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.099 157.0
Ag (mp-124) <1 0 0> <0 0 1> 0.102 137.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.106 67.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.114 78.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.115 78.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.123 257.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.143 185.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.147 333.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.151 185.5
Ag (mp-124) <1 1 0> <0 0 1> 0.154 98.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.160 185.5
Au (mp-81) <1 1 0> <0 0 1> 0.160 98.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.166 296.7
Si (mp-149) <1 1 0> <1 1 0> 0.169 128.5
Mg (mp-153) <1 0 1> <1 0 1> 0.170 167.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.177 185.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.181 128.5
C (mp-48) <1 1 1> <0 0 1> 0.199 235.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.201 58.9
Mg (mp-153) <1 1 1> <1 1 1> 0.209 268.7
Au (mp-81) <1 0 0> <0 0 1> 0.214 137.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.217 58.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.225 111.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.236 314.1
Mg (mp-153) <1 1 0> <1 1 0> 0.237 257.0
Mg (mp-153) <1 0 0> <1 0 0> 0.237 148.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.244 268.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.256 222.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.261 314.1
AlN (mp-661) <1 1 0> <1 1 0> 0.264 321.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.285 222.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.285 128.5
AlN (mp-661) <1 1 1> <1 1 0> 0.289 257.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
350 167 157 0 0 1
167 349 157 0 0 -0
157 157 397 0 0 -0
0 0 0 85 0 0
0 0 0 0 85 0
1 -0 -0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
4 -1.5 -1 0 0 0
-1.5 4 -1 0 0 0
-1 -1 3.3 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 10.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdMgNi4 (mp-11194) 0.1814 0.000 3
Zr2Fe3Ge (mp-21040) 0.1154 0.117 3
Zr2Fe3Si (mp-16336) 0.1440 0.115 3
CeCdNi4 (mp-12006) 0.1899 0.000 3
TbNi4Au (mp-1077552) 0.1898 0.000 3
ZrAl2 (mp-2772) 0.0602 0.000 2
NbFe2 (mp-937052) 0.0120 0.027 2
ZrRu2 (mp-569979) 0.0510 0.067 2
TiFe2 (mp-567860) 0.0539 0.061 2
Fe2Mo (mp-1095682) 0.0608 0.000 2
Co (mp-1072089) 0.1901 0.199 1
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: Ta_pv Fe_pv
Final Energy/Atom
-9.7786 eV
Corrected Energy
-117.3434 eV
-117.3434 eV = -117.3434 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 633778
  • 633787
  • 633780
  • 633781
  • 633796
  • 633779
  • 633792
  • 633790
  • 633784
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User remarks:
  • Iron tantalum (2/1)

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)