mp-1017987: Tc3N (hexagonal, P-6m2, 187)

material

Tc₃N

ID:

mp-1017987

DOI:

10.17188/1350041

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Technetium nitride (3/1)

Material Details

Final Magnetic Moment 0.000 μ_B 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 -0.214 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 10.46 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 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 P6m2 [187]
Hall P 6 2
Point Group 6m2
Crystal System hexagonal

Electronic Structure

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:

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]
KCl (mp-23193)	<1 0 0>	<1 1 0>	208.1
KCl (mp-23193)	<1 1 0>	<0 0 1>	241.1
KCl (mp-23193)	<1 1 1>	<0 0 1>	213.5
DyScO₃ (mp-31120)	<0 0 1>	<0 0 1>	213.5
DyScO₃ (mp-31120)	<0 1 0>	<1 0 0>	260.3
DyScO₃ (mp-31120)	<1 0 0>	<0 0 1>	137.8
DyScO₃ (mp-31120)	<1 0 1>	<0 0 1>	55.1
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	320.4
InAs (mp-20305)	<1 0 0>	<1 0 1>	232.9
InAs (mp-20305)	<1 1 1>	<0 0 1>	192.9
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	160.2
ZnSe (mp-1190)	<1 1 0>	<0 0 1>	137.8
ZnSe (mp-1190)	<1 1 1>	<0 0 1>	172.2
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	80.1
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	69.4
KTaO₃ (mp-3614)	<1 1 1>	<0 0 1>	27.6
InP (mp-20351)	<1 0 0>	<1 0 0>	340.4
InP (mp-20351)	<1 1 0>	<1 1 1>	247.5
C (mp-48)	<0 0 1>	<0 0 1>	20.7
C (mp-48)	<1 0 0>	<0 0 1>	75.8
C (mp-48)	<1 0 1>	<0 0 1>	158.4
C (mp-48)	<1 1 0>	<0 0 1>	268.7
C (mp-48)	<1 1 1>	<0 0 1>	234.2
InP (mp-20351)	<1 1 1>	<0 0 1>	62.0
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	172.2
Te₂W (mp-22693)	<0 0 1>	<1 1 1>	176.8
Te₂W (mp-22693)	<0 1 0>	<1 0 0>	220.2
Te₂W (mp-22693)	<0 1 1>	<0 0 1>	241.1
Te₂W (mp-22693)	<1 1 0>	<1 0 0>	220.2
Te₂W (mp-22693)	<1 1 1>	<0 0 1>	241.1
AlN (mp-661)	<0 0 1>	<0 0 1>	62.0
AlN (mp-661)	<1 0 0>	<0 0 1>	110.2
AlN (mp-661)	<1 0 1>	<0 0 1>	89.6
AlN (mp-661)	<1 1 0>	<1 1 0>	104.0
AlN (mp-661)	<1 1 1>	<1 1 0>	173.4
CeO₂ (mp-20194)	<1 0 0>	<1 0 1>	148.2
CeO₂ (mp-20194)	<1 1 0>	<1 0 0>	300.3
CeO₂ (mp-20194)	<1 1 1>	<0 0 1>	213.5
GaAs (mp-2534)	<1 0 0>	<1 0 0>	160.2
GaAs (mp-2534)	<1 1 0>	<0 0 1>	137.8
GaAs (mp-2534)	<1 1 1>	<0 0 1>	172.2
CdWO₄ (mp-19387)	<0 0 1>	<1 0 0>	220.2
CdWO₄ (mp-19387)	<0 1 0>	<0 0 1>	103.3
CdWO₄ (mp-19387)	<0 1 1>	<0 0 1>	241.1
CdWO₄ (mp-19387)	<1 0 0>	<0 0 1>	130.9
CdWO₄ (mp-19387)	<1 0 1>	<1 0 1>	275.3
CdWO₄ (mp-19387)	<1 1 0>	<1 1 0>	277.4
CdWO₄ (mp-19387)	<1 1 1>	<1 0 0>	160.2
BaF₂ (mp-1029)	<1 0 0>	<1 0 1>	232.9
BaF₂ (mp-1029)	<1 1 0>	<0 0 1>	337.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
552	172	211	0	0	0
172	552	211	0	0	0
211	211	630	0	0	0
0	0	0	171	0	0
0	0	0	0	171	0
0	0	0	0	0	190

Compliance Tensor Sij (10^-12Pa^-1)
2.2	-0.5	-0.6	0	0	0
-0.5	2.2	-0.6	0	0	0
-0.6	-0.6	2	0	0	0
0	0	0	5.8	0	0
0	0	0	0	5.8	0
0	0	0	0	0	5.3

Shear Modulus G_V 182 GPa	Bulk Modulus K_V 325 GPa
Shear Modulus G_R 182 GPa	Bulk Modulus K_R 322 GPa
Shear Modulus G_VRH 182 GPa	Bulk Modulus K_VRH 323 GPa
Elastic Anisotropy 0.03	Poisson's Ratio 0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
KNbSe₂ (mp-7940)	0.6971	0.029	3
LiNb₂O (mp-1025455)	0.5124	0.686	3
NbInSe₂ (mp-1018116)	0.1649	0.004	3
InMoS₂ (mp-1087488)	0.4856	0.091	3
NbInS₂ (mp-20621)	0.2316	0.016	3
SrMg (mp-1094286)	0.5063	0.204	2
Re₃N (mp-974435)	0.0627	0.000	2
SrMg₂ (mp-1094282)	0.3981	0.275	2
SrMg₂ (mp-1094323)	0.5431	0.272	2
Sr₂Mg (mp-1094355)	0.4920	0.152	2

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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: Tc_pv N	Final Energy/Atom -9.9722 eV
Corrected Energy -40.2498 eV How do we arrive at this value? Uncorrected energy = -39.8888 eV Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV Corrected energy = -40.2498 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

182010

Submitted by

Materials Project

User remarks:

Technetium nitride (3/1)

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)

Stiffness Tensor Cij (GPa)
552	172	211	0	0	0
172	552	211	0	0	0
211	211	630	0	0	0
0	0	0	171	0	0
0	0	0	0	171	0
0	0	0	0	0	190

Stiffness Tensor Cij (GPa)
552	172	211	0	0	0
172	552	211	0	0	0
211	211	630	0	0	0
0	0	0	171	0	0
0	0	0	0	171	0
0	0	0	0	0	190

material

Tc3N

ID:

mp-1017987

DOI:

10.17188/1350041

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Band Structure and Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (N)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Tc₃N

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Stiffness Tensor Cij (GPa)
552	172	211	0	0	0
172	552	211	0	0	0
211	211	630	0	0	0
0	0	0	171	0	0
0	0	0	0	171	0
0	0	0	0	0	190