material

MnCl2

ID:

mp-28233

DOI:

10.17188/1202359


Tags: Scacchite Manganese chloride

Material Details

Final Magnetic Moment
5.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.495 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
2.67 g/cm3

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

Decomposes To
Stable
Band Gap
1.797 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

Electronic Structure

Topological data for ICSD ID 33752 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point 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%)

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 107.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.5
GaN (mp-804) <0 0 1> <0 0 1> 0.001 35.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 107.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.001 107.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.003 227.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.005 221.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.005 252.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.006 227.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.007 252.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 227.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 227.3
BN (mp-984) <1 1 1> <0 0 1> 0.009 203.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.011 107.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.012 143.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.013 119.6
C (mp-48) <1 0 1> <1 0 1> 0.015 295.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 191.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.016 155.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.016 227.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.018 83.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.019 47.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.025 382.8
KCl (mp-23193) <1 0 0> <1 1 0> 0.030 126.2
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.032 275.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.039 275.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.040 218.6
Al (mp-134) <1 1 1> <0 0 1> 0.040 83.7
Ge (mp-32) <1 1 1> <0 0 1> 0.040 227.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.041 191.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 227.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.045 155.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.050 179.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.051 215.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.055 227.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.058 251.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.060 323.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.063 131.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.071 218.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.074 155.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.075 287.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.078 323.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.080 35.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.081 35.9
Ni (mp-23) <1 1 1> <0 0 1> 0.088 83.7
Cu (mp-30) <1 1 1> <0 0 1> 0.103 155.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.105 191.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.109 167.5
Ge (mp-32) <1 1 0> <0 0 1> 0.116 323.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 15 0 -0 0 0
15 50 0 0 0 0
0 0 3 0 0 0
-0 0 0 1 0 0
0 0 0 0 1 -0
0 0 0 0 -0 17
Compliance Tensor Sij (10-12Pa-1)
21.9 -6.7 -2 3 0 0
-6.7 21.9 -2 -3 0 0
-2 -2 321.1 0 0 0
3 -3 0 1935.3 0 0
0 0 0 0 1935.3 6
0 0 0 0 6 57.4
Shear Modulus GV
10 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
41.42
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.51 0.00 0.00
0.00 3.51 -0.00
0.00 -0.00 2.52
Dielectric Tensor εij (total)
10.06 0.00 0.00
0.00 10.06 -0.00
0.00 -0.00 2.97
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.18
Polycrystalline dielectric constant εpoly
(total)
7.70
Refractive Index n
1.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2082 0.001 3
CdIBr (mp-1025115) 0.2409 0.019 3
ZrTiSe4 (mp-570062) 0.2811 0.022 3
Li2UBr6 (mp-531472) 0.1892 0.000 3
Li2UI6 (mp-570813) 0.2558 0.000 3
Ta2CrNO5 (mp-782717) 0.6188 0.066 4
LiV3(OF3)2 (mp-766156) 0.6239 0.082 4
Ta2CrNO5 (mp-849666) 0.6345 0.075 4
NaLa6OsI12 (mp-569905) 0.5564 0.000 4
LiMnFeF6 (mp-566418) 0.6390 0.000 4
Tb2C (mp-692) 0.0722 0.000 2
MgCl2 (mp-23210) 0.0445 0.000 2
NiI2 (mp-27638) 0.0822 0.000 2
MgCl2 (mp-570259) 0.0310 0.001 2
Dy2C (mp-12574) 0.0820 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: Mn_pv Cl
Final Energy/Atom
-5.3720 eV
Corrected Energy
-17.3440 eV
Uncorrected energy = -16.1160 eV Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV Corrected energy = -17.3440 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33752
Submitted by
User remarks:
  • Scacchite
  • Manganese chloride

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)