Tags: Lithium magnesium calcium antimonide (1/2/10/9)

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
Formation Energy / Atom
-0.974 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.

4.13 g/cm3

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

Decomposes To
Band Gap
0.923 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
P42/mnm [136]
-P 4n 2n
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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


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.


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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 143.1
PbS (mp-21276) <1 0 0> <0 0 1> 143.1
InP (mp-20351) <1 0 0> <0 0 1> 143.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 143.1
Up to 50 entries displayed.
minimal coincident interface area.


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.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Pr6Ti2S7O6 (mp-556737) 4 0.9728
Rb3Ta2AgSe12 (mp-569378) 4 0.9839
Rb4Nb2S10O (mp-556467) 4 0.9616
KLa5(CCl5)2 (mp-571240) 4 0.9392
Sm3NbS3O4 (mp-16135) 4 0.9633
Cr12P7 (mp-505626) 2 0.7489
Hf7P4 (mp-18622) 2 0.8043
Yb11Ge10 (mp-571643) 2 0.8146
Hf27P16 (mp-29807) 2 0.7022
Zr7P4 (mp-583740) 2 0.8218
Ca10Mg2Sb9 (mp-569202) 3 0.3675
Sr21(Cd2Bi9)2 (mp-582108) 3 0.6267
V6Cu5Te12 (mp-695001) 3 0.7081
Ba21(Cd2Sb9)2 (mp-684034) 3 0.6374
K4Hf3Te17 (mp-581963) 3 0.7138
Sr2YCu2MoO7 (mvc-848) 5 1.1266
Ba2CaMn2CuF14 (mvc-2247) 5 1.1049
CaLaMnNbO6 (mp-694885) 5 1.1595
Sr3La21Zn2(Cu5O24)2 (mp-532700) 5 1.1419
Sr5Nd5Cu(NiO5)4 (mp-743818) 5 1.1541
B (mp-632401) 1 1.2497
Ta (mp-697196) 1 1.1800
B (mp-541848) 1 1.1690
Rb (mp-640416) 1 1.0910
Ga (mp-567540) 1 1.2566
Na2Ca9NdY5HoF41 (mp-720432) 6 1.2522
RbC2S2N(OF)4 (mp-559029) 6 1.3981
Rb6LiPr11Se12(Cl4O9)4 (mp-645405) 6 1.4405
Rb6LiNd11Se12(Cl4O9)4 (mp-607785) 6 1.4385
RuH12SN4(ClO)2 (mp-773113) 6 1.4749
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.7446
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.6867
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.7740
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.5018
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.7606
NaCa3UH16C3SO25F (mp-707264) 8 2.2346
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.2282
FeP2H24C8S4NClO4 (mp-744839) 8 1.8101
CoP2H24C8S4NClO4 (mp-746679) 8 1.8315
GaCoPH18C9NCl2O3 (mp-605176) 8 1.6786
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Li_sv Ca_sv Mg_pv Sb
Final Energy/Atom
-3.8596 eV
Corrected Energy
-324.2084 eV
-324.2084 eV = -324.2084 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 171161

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)