material

HoTlSe2

ID:

mp-569178

DOI:

10.17188/1274970


Tags: High pressure experimental phase Holmium thallium selenide (1/1/2) Thallium holmium selenide (1/1/2)

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
-1.381 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
7.46 g/cm3

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

Decomposes To
Stable
Band Gap
2.174 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 105.7
AlN (mp-661) <0 0 1> <0 0 1> 60.4
AlN (mp-661) <1 0 0> <0 0 1> 317.2
AlN (mp-661) <1 1 0> <0 0 1> 347.4
AlN (mp-661) <1 1 1> <0 0 1> 226.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 302.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 317.2
GaAs (mp-2534) <1 0 0> <0 0 1> 241.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 317.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 196.3
AlN (mp-661) <1 0 1> <0 0 1> 226.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 196.3
GaAs (mp-2534) <1 1 0> <0 0 1> 241.6
GaAs (mp-2534) <1 1 1> <0 0 1> 60.4
GaN (mp-804) <0 0 1> <0 0 1> 60.4
GaN (mp-804) <1 0 0> <0 0 1> 226.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 226.5
GaN (mp-804) <1 0 1> <0 0 1> 256.7
GaN (mp-804) <1 1 0> <0 0 1> 317.2
GaN (mp-804) <1 1 1> <0 0 1> 317.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 196.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 271.9
KCl (mp-23193) <1 0 0> <0 0 1> 317.2
KCl (mp-23193) <1 1 0> <0 0 1> 226.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 347.4
KCl (mp-23193) <1 1 1> <0 0 1> 287.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 302.1
InAs (mp-20305) <1 1 1> <0 0 1> 196.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 241.6
CdS (mp-672) <1 0 0> <1 0 1> 197.1
CdS (mp-672) <1 0 1> <1 0 1> 98.6
CdS (mp-672) <1 1 0> <0 0 1> 151.0
CdS (mp-672) <1 1 1> <0 0 1> 256.7
LiF (mp-1138) <1 0 0> <0 0 1> 120.8
Te2W (mp-22693) <1 1 1> <0 0 1> 226.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 332.3
TePb (mp-19717) <1 0 0> <0 0 1> 347.4
TePb (mp-19717) <1 1 1> <0 0 1> 287.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 45.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 226.5
Ag (mp-124) <1 0 0> <0 0 1> 120.8
Ag (mp-124) <1 1 1> <0 0 1> 377.6
GaSe (mp-1943) <0 0 1> <0 0 1> 196.3
BN (mp-984) <0 0 1> <0 0 1> 105.7
BN (mp-984) <1 0 1> <0 0 1> 377.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 287.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 60.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 302.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 302.1
CdTe (mp-406) <1 1 1> <0 0 1> 241.6
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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.863 29.368 2.689 5.555
pack_evans_james -4.863 29.370 0.298 3.188
vinet -4.864 29.354 2.731 4.863
tait -4.864 29.350 0.302 5.316
birch_euler -4.863 29.366 0.337 0.193
pourier_tarantola -4.864 29.350 0.051 2.229
birch_lagrange -4.869 29.365 0.190 5.909
murnaghan -4.862 29.395 0.291 3.072
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.3574 0.000 4
Na3Ni2SbO6 (mp-971678) 0.3150 0.000 4
Na3Co2SbO6 (mp-561940) 0.4319 0.098 4
Na3Mn2SbO6 (mp-985626) 0.4869 0.000 4
Li2VO2F (mp-763175) 0.4836 0.095 4
Bi4Se3 (mp-27607) 0.3376 0.011 2
Bi4Te3 (mp-28229) 0.3288 0.002 2
TlS (mp-998912) 0.1868 0.058 2
TiS (mp-557762) 0.3307 0.133 2
In2Se3 (mp-20830) 0.3599 0.522 2
DyTlSe2 (mp-568062) 0.0330 0.000 3
RbSmTe2 (mp-999269) 0.0147 0.000 3
RbSmSe2 (mp-10780) 0.0455 0.000 3
KSnS2 (mp-558762) 0.0112 0.035 3
RbBiS2 (mp-30041) 0.0325 0.000 3
Xe (mp-979286) 0.7173 0.006 1
Na (mp-999501) 0.6249 0.129 1
Te (mp-570459) 0.6826 0.041 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ho_3 Tl_d Se
Final Energy/Atom
-4.8625 eV
Corrected Energy
-19.4502 eV
-19.4502 eV = -19.4502 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639712
  • 106992
Submitted by
User remarks:
  • High pressure experimental phase
  • Holmium thallium selenide (1/1/2)

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)