Li8TbO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8425 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Li8TbO6

MP-ID

mp-8425

Elements

Sites

Density

3.4608

g/cm³

Volume

148.96

Å³

Cell a

6.3072

Cell b

6.3072

Cell c

6.3072

α Angle

53.15

β Angle

53.15

γ Angle

53.15

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.41	5.4003	39.2	(1,1,1)
18.97	4.6792	100.0	(1,0,0)
21.23	4.1848	84.4	(1,1,0)
28.62	3.1186	33.4	(2,1,1)
31.71	2.8218	12.7	(1,0,-1)
33.17	2.7006	27.8	(2,2,1)
33.18	2.7002	1.3	(2,2,2)
35.91	2.5010	64.0	(2,1,0)
37.21	2.4164	12.1	(1,-1,1)
37.21	2.4164	6.1	(1,1,-1)
38.48	2.3396	15.2	(2,0,0)
43.24	2.0924	12.7	(2,2,0)
43.25	2.0918	10.7	(3,2,2)
46.55	1.9511	10.2	(3,1,1)
46.55	1.9509	37.8	(3,2,1)
48.67	1.8709	8.9	(3,3,2)
49.67	1.8354	16.0	(2,0,-1)
50.69	1.8011	16.0	(2,1,-1)
50.71	1.8001	4.3	(3,3,3)
54.60	1.6807	11.8	(3,1,0)
54.62	1.6804	6.3	(3,3,1)
56.48	1.6292	17.9	(2,-1,-1)
57.42	1.6048	7.6	(3,0,2)
57.42	1.6048	3.8	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.27851

eV/atom

Energy/atom

-5.58498

eV/atom

Energy above Hull

0.0507

eV/atom

Uncorrected Energy

-5.3102

eV/atom

Volume/atom

9.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.533

Element Family

Alkali-AlkEarth

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1990

smaller = more stable mixing

VEC

2.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.459

Family

Li-rich Multi-Component

Matrix Element

Li · 0.533

Related Tasks

Related computation task IDs (3)

aaacfotv aaadsshn aaadxfad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8425

Reference Citation

The crystal structure and related material properties of Li8TbO6 were obtained from the Materials Project database (MP-ID: mp-8425, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li8TbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30715767
_cell_length_b   6.30715767
_cell_length_c   6.30715783
_cell_angle_alpha   53.15338660
_cell_angle_beta   53.15338660
_cell_angle_gamma   53.15338917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8TbO6
_chemical_formula_sum   'Li8 Tb1 O6'
_cell_volume   148.95706704
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.35344000  0.35344000  0.35344000  1.0
  Li  Li1  1  0.89786800  0.50719800  0.22653600  1.0
  Li  Li2  1  0.50719800  0.22653600  0.89786800  1.0
  Li  Li3  1  0.22653600  0.89786800  0.50719800  1.0
  Li  Li4  1  0.10213200  0.49280200  0.77346400  1.0
  Li  Li5  1  0.49280200  0.77346400  0.10213200  1.0
  Li  Li6  1  0.64656000  0.64656000  0.64656000  1.0
  Li  Li7  1  0.77346400  0.10213200  0.49280200  1.0
  Tb  Tb8  1  0.00000000  0.00000000  0.00000000  1.0
  O  O9  1  0.89850500  0.24281700  0.60166400  1.0
  O  O10  1  0.39833600  0.10149500  0.75718300  1.0
  O  O11  1  0.10149500  0.75718300  0.39833600  1.0
  O  O12  1  0.24281700  0.60166400  0.89850500  1.0
  O  O13  1  0.60166400  0.89850500  0.24281700  1.0
  O  O14  1  0.75718300  0.39833600  0.10149500  1.0

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