mp-2116: ZrMn2 (cubic, Fd-3m, 227)

material

ZrMn₂

ID:

mp-2116

DOI:

10.17188/1196426

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

Tags: Zirconium manganese (1/2)

Material Details

Final Magnetic Moment 1.554 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 FiM
Formation Energy / Atom -0.188 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 7.67 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 Fd3m [227]
Hall F 4d 2 3 1d
Point Group m3m
Crystal System cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

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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:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
SiC (mp-7631)	<0 0 1>	<1 1 1>	0.000	257.2
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.001	140.0
SiC (mp-11714)	<0 0 1>	<1 1 1>	0.001	257.2
MgF₂ (mp-1249)	<0 0 1>	<1 0 0>	0.002	198.0
CsI (mp-614603)	<1 0 0>	<1 0 0>	0.003	247.5
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.003	140.0
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.004	247.5
BaF₂ (mp-1029)	<1 0 0>	<1 0 0>	0.009	198.0
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.016	247.5
TiO₂ (mp-390)	<0 0 1>	<1 0 0>	0.022	247.5
LiAlO₂ (mp-3427)	<0 0 1>	<1 0 0>	0.025	247.5
Ni (mp-23)	<1 1 1>	<1 1 1>	0.027	85.7
Ni (mp-23)	<1 1 0>	<1 1 0>	0.027	70.0
Ni (mp-23)	<1 0 0>	<1 0 0>	0.028	49.5
MoSe₂ (mp-1634)	<0 0 1>	<1 1 1>	0.034	85.7
WSe₂ (mp-1821)	<0 0 1>	<1 1 1>	0.035	85.7
Ge (mp-32)	<1 1 0>	<1 1 0>	0.036	140.0
SrTiO₃ (mp-4651)	<1 1 0>	<1 0 0>	0.039	247.5
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	0.055	210.0
DyScO₃ (mp-31120)	<0 0 1>	<1 1 0>	0.058	280.0
LiF (mp-1138)	<1 1 1>	<1 1 1>	0.098	85.7
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.099	70.0
Al₂O₃ (mp-1143)	<0 0 1>	<1 1 1>	0.099	257.2
C (mp-48)	<0 0 1>	<1 1 0>	0.102	210.0
NaCl (mp-22862)	<1 1 1>	<1 1 0>	0.104	280.0
BN (mp-984)	<0 0 1>	<1 0 0>	0.107	346.5
Al (mp-134)	<1 1 1>	<1 1 1>	0.113	85.7
Al (mp-134)	<1 1 0>	<1 1 0>	0.114	70.0
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.118	280.0
NdGaO₃ (mp-3196)	<1 1 0>	<1 0 0>	0.122	247.5
TiO₂ (mp-2657)	<1 0 0>	<1 0 0>	0.166	346.5
Te₂Mo (mp-602)	<0 0 1>	<1 0 0>	0.179	346.5
TbScO₃ (mp-31119)	<0 0 1>	<1 1 0>	0.181	280.0
Mg (mp-153)	<0 0 1>	<1 0 0>	0.186	346.5
AlN (mp-661)	<1 0 0>	<1 0 0>	0.195	247.5
KTaO₃ (mp-3614)	<1 1 1>	<1 1 1>	0.206	85.7
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.207	70.0
TiO₂ (mp-2657)	<0 0 1>	<1 0 0>	0.242	198.0
SiC (mp-11714)	<1 0 0>	<1 1 0>	0.242	280.0
CaF₂ (mp-2741)	<1 0 0>	<1 0 0>	0.245	247.5
SiO₂ (mp-6930)	<0 0 1>	<1 1 1>	0.289	85.7
NaCl (mp-22862)	<1 1 0>	<1 1 0>	0.297	140.0
Fe₃O₄ (mp-19306)	<1 1 0>	<1 1 0>	0.329	210.0
GdScO₃ (mp-5690)	<1 0 1>	<1 1 1>	0.335	171.5
NdGaO₃ (mp-3196)	<0 0 1>	<1 1 0>	0.343	280.0
C (mp-66)	<1 0 0>	<1 1 1>	0.348	257.2
GaP (mp-2490)	<1 0 0>	<1 0 0>	0.359	247.5
AlN (mp-661)	<0 0 1>	<1 0 0>	0.381	297.0
KP(HO₂)₂ (mp-23959)	<0 0 1>	<1 0 0>	0.386	148.5
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.392	198.0

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
255	142	142	0	0	0
142	255	142	0	0	0
142	142	255	0	0	0
0	0	0	44	0	0
0	0	0	0	44	0
0	0	0	0	0	44

Compliance Tensor Sij (10^-12Pa^-1)
6.5	-2.3	-2.3	0	0	0
-2.3	6.5	-2.3	0	0	0
-2.3	-2.3	6.5	0	0	0
0	0	0	22.7	0	0
0	0	0	0	22.7	0
0	0	0	0	0	22.7

Shear Modulus G_V 49 GPa	Bulk Modulus K_V 180 GPa
Shear Modulus G_R 48 GPa	Bulk Modulus K_R 180 GPa
Shear Modulus G_VRH 49 GPa	Bulk Modulus K_VRH 180 GPa
Elastic Anisotropy 0.08	Poisson's Ratio 0.38

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
YbNi₄Au (mp-1024977)	0.0000	0.040	3
TmInCu₄ (mp-1024957)	0.0028	0.000	3
GdNi₄Au (mp-1077131)	0.0027	0.855	3
YbCu₄Au (mp-1077165)	0.0028	0.000	3
GdInCu₄ (mp-1077293)	0.0009	0.000	3
SmCo₂ (mp-336)	0.0000	0.022	2
TmIr₂ (mp-30743)	0.0000	0.000	2
UIr₂ (mp-1655)	0.0000	0.045	2
TmRh₂ (mp-30865)	0.0000	0.000	2
PuAl₂ (mp-21416)	0.0000	0.492	2
Co (mp-1072089)	0.0000	0.199	1

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: Zr_sv Mn_pv	Final Energy/Atom -9.1447 eV
Corrected Energy -54.8680 eV How do we arrive at this value? Uncorrected energy = -54.8680 eV Corrected energy = -54.8680 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

246489
246490
246491

Submitted by

Materials Project

User remarks:

Zirconium manganese (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)

material

ZrMn2

ID:

mp-2116

DOI:

10.17188/1196426

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

X-Ray Absorption Spectra

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

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

ZrMn₂

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