material

CaMnSi

ID:

mp-21096

DOI:

10.17188/1196370

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Calcium manganese silicide

Material Details

Final Magnetic Moment
4.111 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
-0.358 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.055 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
3.40 g/cm3

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

Decomposes To
Ca5Si3 + Mn3Si + MnSi
Band Gap
0.006 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.003 215.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.004 239.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.004 77.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.006 31.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.008 273.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.015 77.8
Au (mp-81) <1 0 0> <0 0 1> 0.017 140.0
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.018 129.2
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.021 301.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.028 77.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 60.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.031 274.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.032 258.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.032 152.3
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.037 137.4
Ni (mp-23) <1 1 1> <1 0 1> 0.038 171.0
GaN (mp-804) <1 1 1> <1 1 0> 0.042 301.6
Ni (mp-23) <1 0 0> <1 0 0> 0.050 60.9
Ag (mp-124) <1 0 0> <0 0 1> 0.059 140.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.059 172.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.062 60.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.065 86.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.066 307.8
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.067 136.8
GaN (mp-804) <1 1 0> <1 1 0> 0.069 86.2
C (mp-48) <0 0 1> <1 0 1> 0.078 171.0
Mg (mp-153) <1 0 1> <1 0 1> 0.083 171.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.090 273.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.093 77.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.093 43.1
AlN (mp-661) <1 1 1> <1 0 1> 0.093 171.0
InP (mp-20351) <1 0 0> <0 0 1> 0.095 140.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.098 43.1
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.099 136.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.099 186.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.100 155.6
Te2W (mp-22693) <0 1 0> <1 0 1> 0.102 273.6
GaN (mp-804) <1 0 1> <1 0 1> 0.103 171.0
C (mp-48) <1 0 0> <1 0 1> 0.107 136.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.108 129.2
Mg (mp-153) <1 1 1> <1 1 0> 0.112 301.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.113 60.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.115 77.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.115 344.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.117 311.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.126 43.1
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.127 68.4
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.128 136.8
GaN (mp-804) <0 0 1> <1 0 1> 0.130 171.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.131 43.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 48 28 0 0 0
48 113 28 0 0 0
28 28 38 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
11.9 -3.5 -6.1 0 0 0
-3.5 11.9 -6.1 0 0 0
-6.1 -6.1 35 0 0 0
0 0 0 25.9 0 0
0 0 0 0 25.9 0
0 0 0 0 0 14.5
Shear Modulus GV
40 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
2.03
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaAgTeF (mp-16742) 0.5213 0.000 4
CeFeAsO (mp-605060) 0.5277 0.115 4
NdFeAsO (mp-622621) 0.5305 0.141 4
GdCuSeO (mp-505262) 0.5350 0.004 4
SmCuSeO (mp-9194) 0.5320 0.002 4
FeSe (mp-20311) 0.7034 0.000 2
CoSe (mp-604908) 0.7292 0.008 2
PrMnSi (mp-20333) 0.1394 0.010 3
NdMnSi (mp-22256) 0.2293 0.008 3
LaMnSi (mp-19737) 0.1319 0.003 3
NdCoP (mp-1018813) 0.2488 0.093 3
SmCoP (mp-1019099) 0.1775 0.100 3
SrNd5Fe6(AsO)6 (mp-694989) 0.5345 0.172 5
Nd5Fe5As5O4F (mp-698941) 0.5583 0.160 5
SrNd7Fe8(AsO)8 (mp-705458) 0.5713 0.162 5
Ce8Fe8As8O7F (mp-705511) 0.6029 0.113 5
NaSr7Cu8(SF)8 (mp-603276) 0.5955 0.007 5
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: Si Ca_sv Mn_pv
Final Energy/Atom
-5.8906 eV
Corrected Energy
-35.3436 eV
-35.3436 eV = -35.3436 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66949
  • 66955
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium manganese silicide

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)