material

Ni(RhSe2)2

ID:

mp-4852

DOI:

10.17188/1208443


Tags: Nickel dirhodium selenide Nickel dirhodium(III) selenide Rhodium nickel selenide (2/1/4)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.606 eV

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

Energy Above Hull / Atom
0.042 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
7.53 g/cm3

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

Decomposes To
Ni3Se2 + Rh2Se3 + RhSe2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 15214 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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%)

X-Ray Absorption Spectra

FEFF XANES

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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.004 137.3
SiC (mp-8062) <1 1 1> <1 0 -1> 0.007 199.0
GaN (mp-804) <0 0 1> <1 0 0> 0.013 71.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.013 310.0
Si (mp-149) <1 1 1> <1 0 0> 0.014 310.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.016 119.2
CsI (mp-614603) <1 1 1> <1 0 0> 0.019 214.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.021 143.1
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.022 318.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.024 183.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.025 228.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.026 310.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.027 228.9
C (mp-48) <0 0 1> <1 0 0> 0.031 47.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.051 273.5
Ni (mp-23) <1 0 0> <0 0 1> 0.054 183.1
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.054 199.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.062 166.9
SiO2 (mp-6930) <1 1 1> <1 1 -1> 0.064 158.2
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.065 278.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.067 190.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.070 166.9
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.075 82.3
CdS (mp-672) <1 0 0> <0 0 1> 0.076 228.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.077 166.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.084 47.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.087 166.9
InSb (mp-20012) <1 1 1> <1 0 1> 0.090 305.9
CdTe (mp-406) <1 1 1> <1 0 1> 0.094 305.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.097 273.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.102 228.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.107 214.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.110 310.0
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.112 217.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 -1> 0.116 159.2
Ga2O3 (mp-886) <1 0 1> <1 0 -1> 0.126 318.4
LaF3 (mp-905) <1 0 0> <1 0 -1> 0.131 159.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.134 228.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.140 71.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.141 71.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.143 190.8
AlN (mp-661) <1 0 0> <0 1 0> 0.145 205.1
Al (mp-134) <1 0 0> <0 1 0> 0.147 273.5
SiC (mp-11714) <0 0 1> <1 0 -1> 0.147 199.0
SiC (mp-7631) <0 0 1> <1 0 -1> 0.149 199.0
Al (mp-134) <1 1 1> <1 0 0> 0.152 166.9
Ni (mp-23) <1 1 0> <1 0 -1> 0.153 159.2
GaSe (mp-1943) <1 1 0> <1 1 -1> 0.156 237.3
MgF2 (mp-1249) <1 1 1> <1 1 -1> 0.162 237.3
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.162 164.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 72 59 0 4 0
72 158 73 0 21 0
59 73 127 0 -6 0
0 0 0 35 0 13
4 21 -6 0 39 0
0 0 0 13 0 33
Compliance Tensor Sij (10-12Pa-1)
14.5 -4.8 -3.9 0 0.5 0
-4.8 11.6 -4.7 0 -6.4 0
-3.9 -4.7 12.7 0 4.8 0
0 0 0 34.1 0 -13.5
0.5 -6.4 4.8 0 29.5 0
0 0 0 -13.5 0 35.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co2NiSe4 (mp-1025190) 0.1810 0.009 3
Co(NiSe2)2 (mp-1025318) 0.1305 0.031 3
Fe(NiSe2)2 (mp-1025359) 0.1544 0.060 3
Fe(RhSe2)2 (mp-1078162) 0.1883 0.045 3
Co(RhSe2)2 (mp-1078249) 0.2391 0.054 3
NaZrCuSe3 (mp-505172) 0.7241 0.000 4
NaZrCuTe3 (mp-505173) 0.6958 0.000 4
NaHfCuSe3 (mp-505448) 0.7265 0.000 4
AgBi2S3Cl (mp-558368) 0.6962 0.008 4
Ni3Se4 (mp-573) 0.3340 0.032 2
Co3Se4 (mp-11800) 0.1799 0.017 2
Te4Rh3 (mp-1025159) 0.3495 0.211 2
Cr3Te4 (mp-1078012) 0.4239 0.016 2
Co3Se4 (mp-569023) 0.1679 0.017 2
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: Ni_pv Rh_pv Se
Final Energy/Atom
-5.2641 eV
Corrected Energy
-38.7366 eV
Uncorrected energy = -36.8486 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -38.7366 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646321
  • 15214
  • 646318
Submitted by
User remarks:
  • Nickel dirhodium selenide

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)