material

LiBe

ID:

mp-1001825

DOI:

10.17188/1273044

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Lithium beryllium (1/1)

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
Non-magnetic
Formation Energy / Atom
0.164 eV

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

Energy Above Hull / Atom
0.164 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
1.19 g/cm3

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

Decomposes To
Li + Be
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 234.2
GaTe (mp-542812) <0 0 1> <1 0 1> 227.8
Mg (mp-153) <1 0 0> <0 1 0> 83.5
ZnO (mp-2133) <1 0 1> <0 0 1> 59.4
YVO4 (mp-19133) <1 1 1> <1 0 1> 250.6
C (mp-48) <0 0 1> <1 0 0> 79.1
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 161.6
Te2W (mp-22693) <0 0 1> <1 1 1> 154.3
InAs (mp-20305) <1 0 0> <1 0 1> 113.9
Cu (mp-30) <1 1 1> <0 1 1> 248.9
ZnTe (mp-2176) <1 0 0> <1 0 1> 113.9
SiC (mp-11714) <1 0 0> <0 1 0> 155.1
C (mp-48) <1 1 0> <0 1 0> 167.0
Ni (mp-23) <1 1 0> <1 0 0> 158.3
ZnO (mp-2133) <1 1 1> <0 0 1> 127.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 178.0
BN (mp-984) <1 1 1> <1 1 1> 102.9
BN (mp-984) <1 1 0> <0 1 0> 167.0
TbScO3 (mp-31119) <0 1 1> <0 1 0> 107.3
C (mp-66) <1 0 0> <0 1 1> 102.5
LiF (mp-1138) <1 0 0> <0 1 1> 117.1
DyScO3 (mp-31120) <0 1 1> <0 1 0> 107.3
LaF3 (mp-905) <1 0 0> <1 0 0> 158.3
SiO2 (mp-6930) <1 0 1> <0 1 1> 175.7
ZrO2 (mp-2858) <0 1 1> <0 1 0> 119.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 39.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 39.6
CaF2 (mp-2741) <1 0 0> <1 0 -1> 60.6
LiAlO2 (mp-3427) <0 0 1> <1 0 -1> 80.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 212.2
ZrO2 (mp-2858) <1 1 1> <0 1 0> 155.1
PbS (mp-21276) <1 0 0> <1 0 1> 182.2
SiO2 (mp-6930) <1 1 0> <1 0 -1> 141.4
TiO2 (mp-2657) <1 0 1> <1 0 -1> 101.0
TeO2 (mp-2125) <0 1 0> <0 1 1> 278.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 220.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 138.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 138.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 107.3
GaP (mp-2490) <1 0 0> <1 0 -1> 60.6
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 307.4
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 60.6
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 248.9
GaN (mp-804) <1 1 0> <1 0 0> 59.3
CdSe (mp-2691) <1 0 0> <1 0 1> 113.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 226.6
MoS2 (mp-1434) <1 0 0> <0 1 0> 202.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 155.1
AlN (mp-661) <1 0 0> <0 0 1> 93.4
GaSb (mp-1156) <1 0 0> <1 0 1> 113.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 46 -4 0 1 0
46 107 19 0 1 0
-4 19 156 0 0 0
0 0 0 70 0 1
1 1 0 0 2 0
0 0 0 1 0 73
Compliance Tensor Sij (10-12Pa-1)
100.6 -44.3 7.8 0 -9.4 0
-44.3 29.1 -4.6 0 0.2 0
7.8 -4.6 7.1 0 -0.3 0
0 0 0 14.2 0 -0.3
-9.4 0.2 -0.3 0 448.8 0
0 0 0 -0.3 0 13.7
Shear Modulus GV
45 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
28.39
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoGa2Pd (mp-982511) 0.6566 0.000 3
TbGa2Pd (mp-972423) 0.6589 0.000 3
TmGa2Pd (mp-11392) 0.6620 0.000 3
ErGa2Pd (mp-1079745) 0.6614 0.000 3
LuGa2Pd (mp-1079942) 0.6617 0.000 3
HfIr (mp-1007786) 0.6342 0.000 2
HfPd (mp-1007692) 0.6592 0.000 2
MgBi2 (mp-1095014) 0.6394 0.089 2
MgBi2 (mp-1038896) 0.5482 0.091 2
MgBi (mp-1038936) 0.6279 0.077 2
Rb (mp-656615) 0.7360 0.012 1
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: Li_sv Be_sv
Final Energy/Atom
-2.6616 eV
Corrected Energy
-10.6464 eV
-10.6464 eV = -10.6464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 188829
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium beryllium (1/1)

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)