Material Details

Final Magnetic Moment
16.030 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
-0.993 eV

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

Energy Above Hull / Atom
0.013 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.

5.23 g/cm3

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

Decomposes To
Ba5Sb3 + Ba5Sb4 + Mn
Band Gap
0.017 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
Iba2 [45]
I 2 2c
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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%)


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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2Th(PSe3)3 (mp-541946) 4 0.8733
Rb3Ta2AgSe12 (mp-569378) 4 0.9341
K3Nb2CuSe12 (mp-6168) 4 0.9114
Rb2Th(PSe3)3 (mp-541947) 4 0.7901
K2U(PSe3)3 (mp-574428) 4 0.8588
In5Br7 (mp-680178) 2 1.0392
Si5Pt6 (mp-29661) 2 0.9382
Ti8Se3 (mp-679962) 2 1.0090
Ti2Se (mp-620032) 2 1.0391
Mo9Se11 (mp-299) 2 1.0384
Sr14MnSb11 (mp-567788) 3 0.1912
Ba14MnBi11 (mp-567518) 3 0.1466
Ba14AlSb11 (mp-530714) 3 0.1812
Ca14MnAs11 (mp-532462) 3 0.2301
Sr14MnBi11 (mp-569111) 3 0.2260
Ba2MgCuBi2F14 (mvc-1817) 5 1.1712
Ba2ZnCuBi2F14 (mvc-1818) 5 1.1399
Ba2MgCuSb2F14 (mvc-1887) 5 1.2169
K5La4Si4O16F (mp-866662) 5 1.1878
CsPr9Nb(Br5N2)3 (mp-568707) 5 1.2087
Ta (mp-697196) 1 1.5376
B (mp-541848) 1 1.4714
Rb (mp-640416) 1 1.3416
Ga (mp-567540) 1 1.5368
Si (mp-676011) 1 1.3562
CsKNa2Li12(SiO4)4 (mp-17718) 6 1.4901
H12OsC4N(OF)3 (mp-738695) 6 1.4794
VH24C8S2N2O9 (mp-745144) 6 1.4383
KSn2H36C12(Se2N)3 (mp-708999) 6 1.2742
BaLiCaVP2O9 (mp-763851) 6 1.4442
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.7660
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.7604
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.3468
SiPH18C6INCl (mp-738707) 7 1.7515
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.8084
NaCa3UH16C3SO25F (mp-707264) 8 2.3431
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1756
FeP2H24C8S4NClO4 (mp-744839) 8 1.6262
CoP2H24C8S4NClO4 (mp-746679) 8 1.6792
GaCoPH18C9NCl2O3 (mp-605176) 8 1.7169
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: Ba_sv Mn_pv Sb
Final Energy/Atom
-4.1282 eV
Corrected Energy
-429.3322 eV
-429.3322 eV = -429.3322 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ordering of disordered crystal

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)