material

CeSe2
ID:

mp-1011377
DOI:

10.17188/1327854

Material Details

Final Magnetic Moment
0.405 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
-1.419 eV

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

Energy Above Hull / Atom
0.184 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
6.20 g/cm3

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

Decomposes To
CeSe2
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
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.004 270.0
BN (mp-984) <0 0 1> <0 0 1> 0.013 169.8
GaN (mp-804) <0 0 1> <0 0 1> 0.013 169.8
LiF (mp-1138) <1 0 0> <0 1 1> 0.023 249.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.026 297.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.027 139.3
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.030 312.4
Cu (mp-30) <1 0 0> <0 1 1> 0.036 312.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.036 104.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.060 169.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.060 169.8
Ni (mp-23) <1 0 0> <0 0 1> 0.069 297.2
Mg (mp-153) <1 0 0> <0 1 0> 0.072 183.3
Ag (mp-124) <1 1 0> <1 0 1> 0.073 270.0
Au (mp-81) <1 1 0> <1 0 1> 0.075 270.0
GaN (mp-804) <1 0 0> <0 1 0> 0.080 183.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.085 157.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.092 139.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.097 169.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.106 183.3
Cu (mp-30) <1 1 0> <0 1 1> 0.110 187.4
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.114 270.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.118 157.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.123 229.2
C (mp-48) <0 0 1> <0 1 0> 0.126 183.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.129 169.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.130 169.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.130 127.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.133 262.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.140 254.8
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.151 62.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.153 209.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.155 297.2
Mg (mp-153) <1 0 1> <0 1 0> 0.157 229.2
Te2Mo (mp-602) <1 1 1> <0 1 1> 0.161 187.4
MgO (mp-1265) <1 1 1> <0 1 1> 0.171 62.5
SiC (mp-11714) <1 0 0> <0 1 1> 0.173 62.5
Ge (mp-32) <1 1 1> <0 0 1> 0.177 169.8
PbS (mp-21276) <1 0 0> <0 1 0> 0.183 183.3
Ni (mp-23) <1 1 0> <0 0 1> 0.184 212.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.186 229.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.190 127.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.194 229.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.194 229.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.202 212.3
Mg (mp-153) <1 1 1> <0 0 1> 0.207 297.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.207 339.7
AlN (mp-661) <1 1 0> <0 1 0> 0.208 320.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.215 320.9
Mg (mp-153) <0 0 1> <0 0 1> 0.216 169.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
92 63 27 0 0 0
63 92 27 0 0 0
27 27 110 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
20.4 -13.3 -1.7 0 0 0
-13.3 20.4 -1.7 0 0 0
-1.7 -1.7 9.9 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 53.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrNd5S8 (mp-34680) 0.7035 0.022 3
La5TlTe8 (mp-35907) 0.6808 0.000 3
La5TlSe8 (mp-37829) 0.6917 0.000 3
KCe5S8 (mp-38077) 0.7005 0.037 3
Si2Ni7P5 (mp-582159) 0.6427 0.047 3
Cs2Se (mp-569272) 0.7317 0.075 2
PaP2 (mp-1018890) 0.7453 0.290 2
Mg4Si3 (mp-1074538) 0.7459 0.157 2
CeSe2 (mp-1097921) 0.1700 0.184 2
CaO2 (mp-1095665) 0.7464 0.354 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: Ce Se
Final Energy/Atom
-5.7276 eV
Corrected Energy
-36.2536 eV
Uncorrected energy = -34.3656 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -36.2536 eV

Detailed input parameters and outputs for all calculations

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  • Submission of predicted structures.

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)