Tags: Cerium magnesium zinc (20/19/81)

Material Details

Final Magnetic Moment
11.957 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
-0.243 eV

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

Energy Above Hull / Atom
0.006 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.

6.27 g/cm3

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

Decomposes To
Ce2Zn17 + Mg21Zn25 + CeMgZn2
Band Gap
0.007 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
F43m [216]
F 4 2 3
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


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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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Er5Zr3(Ni4As3)4 (mp-569804) 4 0.8247
Yb7In(CoGe3)4 (mp-641845) 4 0.8262
Er5Al3Ni3Ge4 (mp-638521) 4 0.8071
Ho7In(CoGe3)4 (mp-570940) 4 0.7929
Dy7In(CoGe3)4 (mp-641778) 4 0.7918
Pu13Zn58 (mp-581595) 2 0.5834
Nd13Cd58 (mp-581958) 2 0.6103
Pr13Zn58 (mp-571501) 2 0.5955
Pr13Cd58 (mp-581655) 2 0.6118
Ce13Zn58 (mp-568360) 2 0.5890
Sc4Si7Ni12 (mp-567443) 3 0.7399
Yb5Cu11Sn8 (mp-683906) 3 0.7337
La7P12Pd17 (mp-680525) 3 0.7274
Sm15(Ga11Ni13)4 (mp-683971) 3 0.7000
ErNi3Ge2 (mp-570035) 3 0.6843
Ba2CaMn2CuF14 (mvc-2247) 5 1.0495
Ba2CaCuSb2F14 (mvc-1743) 5 1.0302
Ba2CaCuSn2F14 (mvc-2039) 5 1.0115
La5Ti6S3(ClO5)3 (mp-690978) 5 0.9460
Cs2LaTa6(Br5O)3 (mp-572512) 5 1.0616
Pu (mp-542606) 1 1.1262
Rb (mp-640416) 1 1.1179
Hg (mp-864900) 1 1.1697
Ga (mp-567540) 1 1.0987
Co (mp-669382) 1 0.9541
Na2Ca9NdY5HoF41 (mp-720432) 6 1.0454
Sb4IrC5ClO5F22 (mp-555612) 6 1.1651
Rb6LiPr11Se12(Cl4O9)4 (mp-645405) 6 1.1898
Rb6LiNd11Se12(Cl4O9)4 (mp-607785) 6 1.1782
Ba2La6Mg4Ti3WO24 (mp-744094) 6 1.1880
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.2747
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.2481
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.4098
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.2913
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.2933
NaCa3UH16C3SO25F (mp-707264) 8 1.6339
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7736
FeP2H24C8S4NClO4 (mp-744839) 8 1.4107
CoP2H24C8S4NClO4 (mp-746679) 8 1.4130
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4736
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: Ce Mg_pv Zn
Final Energy/Atom
-2.3446 eV
Corrected Energy
-281.3498 eV
-281.3498 eV = -281.3498 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 260004

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)