material

RbFe2Se3
ID:

mp-15120
DOI:

10.17188/1191029

Tags: Rubidium triselenodiferrate

Material Details

Final Magnetic Moment
0.359 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.439 eV

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

Energy Above Hull / Atom
0.052 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.

Density
4.50 g/cm3

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

Decomposes To
RbSe + FeSe
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 81547 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.003 105.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 84.7
Si (mp-149) <1 1 0> <1 1 0> 0.003 84.7
TiO2 (mp-390) <1 0 0> <0 1 1> 0.004 257.8
LaF3 (mp-905) <1 0 1> <0 1 0> 0.005 211.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.009 331.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.011 84.7
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.011 52.8
WS2 (mp-224) <1 0 0> <0 1 0> 0.011 316.9
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.013 158.5
Mg (mp-153) <1 1 1> <0 1 0> 0.013 211.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.015 132.4
AlN (mp-661) <0 0 1> <1 1 0> 0.016 84.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.017 169.4
AlN (mp-661) <1 0 0> <1 0 0> 0.024 264.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.025 158.5
Si (mp-149) <1 0 0> <0 1 0> 0.025 211.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.026 211.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.027 84.7
GaN (mp-804) <1 1 1> <0 1 0> 0.029 211.3
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.030 211.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.031 198.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.031 144.9
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.033 257.8
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.035 264.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.035 84.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.037 211.3
AlN (mp-661) <1 1 0> <1 0 0> 0.037 331.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.040 331.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.043 132.4
LiF (mp-1138) <1 1 0> <0 1 1> 0.044 257.8
Cu (mp-30) <1 1 0> <1 1 0> 0.045 169.4
CdS (mp-672) <1 1 1> <1 0 0> 0.045 264.9
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.048 257.8
LiF (mp-1138) <1 0 0> <0 1 0> 0.049 316.9
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.049 158.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.050 84.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.052 331.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.054 211.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.055 84.7
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.056 52.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.056 132.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.058 158.5
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.060 211.3
Mg (mp-153) <0 0 1> <0 1 0> 0.061 52.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.063 211.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.063 117.6
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.063 128.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.064 331.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.065 254.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
25 9 14 0 0 0
9 15 11 0 0 0
14 11 55 0 0 0
0 0 0 7 0 0
0 0 0 0 13 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
52.1 -23.5 -8.8 0 0 0
-23.5 87.6 -11.5 0 0 0
-8.8 -11.5 22.8 0 0 0
0 0 0 152.7 0 0
0 0 0 0 79.1 0
0 0 0 0 0 403.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
3.05
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbFe2S3 (mp-3787) 0.5122 0.000 3
CsCu2I3 (mp-23431) 0.2871 0.011 3
CsFe2Se3 (mp-662563) 0.1364 0.044 3
RbFe2Te3 (mp-15121) 0.4890 0.218 3
KFe2Se3 (mp-1095516) 0.4119 0.027 3
CsCu2ICl2 (mp-579536) 0.5846 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Fe_pv Se
Final Energy/Atom
-5.1736 eV
Corrected Energy
-64.9155 eV
Uncorrected energy = -62.0835 eV Composition-based energy adjustment (-0.472 eV/atom x 6.0 atoms) = -2.8320 eV Corrected energy = -64.9155 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 81547
Submitted by
User remarks:
  • Rubidium triselenodiferrate

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)