Tags: Cis-1,8-terpine hydrate Flagstaffite

Material Details

Final Magnetic Moment
0.001 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
-0.497 eV

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

Energy Above Hull / Atom
0.076 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.

1.04 g/cm3

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

Decomposes To
H4C + C + H2O
Band Gap
5.284 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
Fdd2 [43]
F 2 2d
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
LaP5Cl18O17 (mp-565354) 4 0.5966
CaB2(HO)8 (mp-721875) 4 0.6436
AgC4OF9 (mp-561205) 4 0.6539
CrHg(PbO3)2 (mp-566001) 4 0.6511
P2H12N7Cl (mp-758356) 4 0.6263
Si3O7 (mp-638900) 2 0.9436
Si6O13 (mp-673849) 2 0.9174
H11O8 (mp-32854) 2 0.9403
C37F21 (mp-555948) 2 0.8836
H34C19 (mp-30168) 2 0.8270
CrHg3O5 (mp-565639) 3 0.6914
Si(H3C)2 (mp-569770) 3 0.5434
AlSCl7 (mp-555805) 3 0.6745
Rb14Si10O17 (mp-680306) 3 0.7037
H3I3N2 (mp-27855) 3 0.6518
K2Cr2AsHO10 (mp-744205) 5 0.5698
MnH21C7S3N (mp-557785) 5 0.5008
InSi2As(H3C)8 (mp-568872) 5 0.5233
InSi2P(H3C)8 (mp-569070) 5 0.4998
LiPH21S3N7 (mp-760046) 5 0.4619
B (mp-632401) 1 1.6477
S (mp-655141) 1 1.5372
Si (mp-644693) 1 1.6278
Si (mp-676011) 1 1.4732
S (mp-608100) 1 1.4418
SiP3H29C10BrN (mp-24830) 6 0.6572
VH14C4NO2F3 (mp-565487) 6 0.6585
P2H19C6I2NCl4 (mp-567256) 6 0.6342
AlH14C4NOF4 (mp-572874) 6 0.6223
PH8C2SNO2 (mp-561476) 6 0.6310
LiBeH8CNOF4 (mp-560581) 7 0.7083
SiPH18C6INCl (mp-738707) 7 0.5175
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 0.6663
Cu3As4H18C8Br3(NO2)2 (mp-542553) 7 0.7044
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.7949
NaCa3UH16C3SO25F (mp-707264) 8 1.0640
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3732
FeP2H24C8S4NClO4 (mp-744839) 8 0.9102
CoP2H24C8S4NClO4 (mp-746679) 8 0.8623
GaCoPH18C9NCl2O3 (mp-605176) 8 0.6649
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
Final Energy/Atom
-5.5317 eV
Corrected Energy
-782.8604 eV
-782.8604 eV = -774.4330 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 58242

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)