Material Details

Final Magnetic Moment
15.804 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
-1.111 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.

2.64 g/cm3

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

Decomposes To
Band Gap
0.085 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%)

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.


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
BaNd2BeO5 (mp-17836) 4 0.5387
K3Nb2CuSe12 (mp-6168) 4 0.5076
Ba3Cu2(ClO2)2 (mp-559757) 4 0.4275
K8NbAs5Pb (mp-567424) 4 0.4882
Nb2Tl3CuSe12 (mp-570757) 4 0.5387
Nb14S5 (mp-683941) 2 0.5016
Nb21S8 (mp-31381) 2 0.5446
Sr4As3 (mp-29424) 2 0.5003
Ti2S (mp-616559) 2 0.5461
Ti2Se (mp-620032) 2 0.5249
Ca14MnBi11 (mp-570149) 3 0.4439
Ba14MnSb11 (mp-532211) 3 0.4532
Ca14MnAs11 (mp-532462) 3 0.3251
Sr14MnAs11 (mp-530564) 3 0.1825
Ag8GeTe6 (mp-676799) 3 0.4598
Ba2Mg2Tl2Cu3O10 (mvc-2622) 5 0.7426
Ba2MgCuSb2F14 (mvc-1887) 5 0.7360
La5Ti2CuS5O7 (mp-559474) 5 0.5971
Sr3La21Zn2(Cu5O24)2 (mp-532700) 5 0.7367
La5Ti2AgS5O7 (mp-555253) 5 0.5269
B (mp-632401) 1 0.9762
B (mp-541848) 1 0.9291
Rb (mp-640416) 1 0.8205
Ga (mp-567540) 1 1.0042
Si (mp-676011) 1 0.9280
Na13Ca7S12Cl2O48F (mp-693393) 6 0.8194
VH24C8S2N2O9 (mp-745144) 6 0.8796
AsP3H18C6(SO)6 (mp-553984) 6 0.8950
KSn2H36C12(Se2N)3 (mp-708999) 6 0.7116
K3ZrH2S(OF)5 (mp-696078) 6 0.8742
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.0731
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.0236
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.7743
SiPH18C6INCl (mp-738707) 7 1.0585
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.0426
NaCa3UH16C3SO25F (mp-707264) 8 1.3720
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4817
FeP2H24C8S4NClO4 (mp-744839) 8 0.9205
CoP2H24C8S4NClO4 (mp-746679) 8 0.9327
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0867
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 P
Final Energy/Atom
-4.8263 eV
Corrected Energy
-501.9342 eV
-501.9342 eV = -501.9342 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
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)