material

Th2Au
ID:

mp-1629
DOI:

10.17188/1191757

Tags: Thorium auride (2/1) Gold thorium (1/2) High pressure experimental phase

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
-0.431 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
12.98 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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]
Te2W (mp-22693) <0 1 0> <1 1 0> 318.7
Te2W (mp-22693) <1 0 0> <1 0 1> 288.1
TePb (mp-19717) <1 0 0> <0 0 1> 224.7
Te2Mo (mp-602) <1 1 1> <1 1 0> 191.2
Ag (mp-124) <1 0 0> <0 0 1> 224.7
Ag (mp-124) <1 1 0> <1 0 0> 225.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 135.2
BN (mp-984) <1 1 0> <0 0 1> 224.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 318.7
Al (mp-134) <1 0 0> <0 0 1> 280.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 288.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 315.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 280.9
MgO (mp-1265) <1 1 0> <1 1 0> 127.5
MgO (mp-1265) <1 1 1> <1 1 0> 63.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 280.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 180.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 288.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 255.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 112.3
C (mp-66) <1 0 0> <1 1 1> 254.9
C (mp-66) <1 1 0> <1 0 0> 315.5
GdScO3 (mp-5690) <0 0 1> <1 0 1> 288.1
GdScO3 (mp-5690) <0 1 1> <1 0 1> 216.1
GdScO3 (mp-5690) <1 0 1> <1 0 1> 216.1
GdScO3 (mp-5690) <1 1 0> <1 1 1> 254.9
Mg (mp-153) <0 0 1> <1 0 0> 315.5
Mg (mp-153) <1 0 0> <0 0 1> 168.5
Mg (mp-153) <1 0 1> <1 0 1> 288.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 224.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 280.9
AlN (mp-661) <0 0 1> <0 0 1> 168.5
AlN (mp-661) <1 0 0> <1 0 1> 144.0
AlN (mp-661) <1 0 1> <1 1 0> 127.5
AlN (mp-661) <1 1 0> <1 0 0> 315.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 280.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 224.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 112.3
LaF3 (mp-905) <1 0 0> <1 0 1> 216.1
LaF3 (mp-905) <1 1 0> <0 0 1> 280.9
PbS (mp-21276) <1 0 0> <1 0 0> 180.3
PbS (mp-21276) <1 1 0> <1 1 0> 255.0
GaP (mp-2490) <1 0 0> <0 0 1> 280.9
GaAs (mp-2534) <1 1 0> <0 0 1> 280.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 318.7
InP (mp-20351) <1 0 0> <1 0 0> 180.3
InP (mp-20351) <1 1 0> <1 1 0> 255.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 288.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 216.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 216.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 79 79 0 0 0
79 97 84 0 0 0
79 84 97 0 0 0
0 0 0 9 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
37.5 -16.4 -16.4 0 0 0
-16.4 48.9 -29 0 0 0
-16.4 -29 48.9 0 0 0
0 0 0 116.9 0 0
0 0 0 0 77.1 0
0 0 0 0 0 77.1
Shear Modulus GV
10 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4CoP (mp-21447) 0.1993 0.043 3
Nb4SiNi (mp-22396) 0.1828 0.009 3
Ta4FeP (mp-22444) 0.2894 0.039 3
Nb4CoSi (mp-10003) 0.2745 0.019 3
Zr4CuP (mp-581733) 0.1522 0.058 3
MnGe2 (mp-1094140) 0.0720 0.064 2
Ta2Be (mp-11278) 0.1215 0.000 2
Mn2B (mp-20318) 0.0498 0.000 2
Pb2Au (mp-22795) 0.1025 0.000 2
Zr2Si (mp-1278) 0.0607 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: Th Au
Final Energy/Atom
-6.4628 eV
Corrected Energy
-38.7768 eV
-38.7768 eV = -38.7768 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150644
  • 601375
  • 58602
  • 612401
Submitted by
User remarks:
  • Gold thorium (1/2)
  • High pressure experimental phase

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)