Tags: Bismuth calcium manganese (11/14/1)

Material Details

Final Magnetic Moment
17.372 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
-0.812 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.

5.79 g/cm3

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

Decomposes To
Band Gap
0.414 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
I41/acd [142]
I 4bw 2aw 1bw
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
Cs2Th(PS3)3 (mp-640389) 4 0.6837
Sr3Li4(GeN3)2 (mp-567371) 4 0.6470
Rb2Th(PSe3)3 (mp-541947) 4 0.6436
Ba3Cu2(ClO2)2 (mp-559757) 4 0.4928
Ce2SbS5Br (mp-629511) 4 0.5761
Re4Si7 (mp-568595) 2 0.6452
Tl2Te (mp-582753) 2 0.6724
Ti8Se3 (mp-679962) 2 0.6297
Ti2Se (mp-620032) 2 0.6715
Mo9Se11 (mp-299) 2 0.6240
Ca14MnSb11 (mp-568798) 3 0.1150
Ca14GaAs11 (mp-568790) 3 0.2078
Yb14MnSb11 (mp-568088) 3 0.0999
Ca14AlSb11 (mp-567799) 3 0.1434
Sr14MnBi11 (mp-569111) 3 0.1520
Ba2MgCuBi2F14 (mvc-1817) 5 0.7124
Ba2ZnCuBi2F14 (mvc-1818) 5 0.6955
Ba2ZnCuSb2F14 (mvc-1969) 5 0.7363
Ba2MgCuSb2F14 (mvc-1887) 5 0.7358
CaSmCuClO3 (mp-620364) 5 0.7161
Ta (mp-697196) 1 1.0802
B (mp-541848) 1 1.0644
Rb (mp-640416) 1 0.8787
Ga (mp-567540) 1 0.9964
Si (mp-676011) 1 0.9825
Na2Ca9NdY5HoF41 (mp-720432) 6 0.9907
CsKNa2Li12(SiO4)4 (mp-17718) 6 0.9185
AsP3H18C6(SO)6 (mp-553984) 6 1.0127
KSn2H36C12(Se2N)3 (mp-708999) 6 0.9098
BaLiCaVP2O9 (mp-763851) 6 1.0013
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.1526
RuH24C7S3NCl3O4 (mp-738597) 7 1.2412
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9404
SiPH18C6INCl (mp-738707) 7 1.2232
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.2025
NaCa3UH16C3SO25F (mp-707264) 8 1.5453
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5236
FeP2H24C8S4NClO4 (mp-744839) 8 1.1190
CoP2H24C8S4NClO4 (mp-746679) 8 1.1466
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3042
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: Ca_sv Mn_pv Bi
Final Energy/Atom
-3.8834 eV
Corrected Energy
-403.8777 eV
-403.8777 eV = -403.8777 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 106319

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)