LiTb4FeC8

High-Entropy Materials HEA

MP-ID: mp-3252606 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiTb4FeC8

MP-ID

mp-3252606

Elements

Sites

Density

7.0285

g/cm³

Volume

187.73

Å³

Cell a

6.6428

Cell b

6.6428

Cell c

6.6428

α Angle

134.29

β Angle

110.74

γ Angle

86.99

Space Group

I222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.91	5.9434	20.0	(1,0,0)
14.91	5.9434	20.0	(0,1,-1)
18.41	4.8188	1.8	(1,1,-1)
19.51	4.5490	4.6	(0,1,0)
20.85	4.2600	4.0	(1,-1,0)
23.57	3.7750	21.6	(1,-1,1)
27.96	3.1917	89.2	(0,2,-1)
27.96	3.1917	89.2	(2,0,-1)
30.07	2.9717	4.8	(2,0,0)
30.23	2.9561	54.9	(2,1,-1)
30.78	2.9050	100.0	(1,-2,1)
30.78	2.9050	33.3	(0,1,-2)
32.84	2.7272	1.1	(1,2,-1)
34.77	2.5800	52.1	(1,-1,-1)
36.92	2.4350	21.3	(2,-1,1)
36.92	2.4350	21.3	(1,-2,2)
37.32	2.4094	33.2	(2,2,-2)
38.02	2.3666	22.9	(1,-2,0)
38.02	2.3666	7.6	(1,0,-2)
39.63	2.2745	6.6	(0,2,0)
40.82	2.2106	20.9	(0,3,-2)
42.44	2.1300	9.7	(2,-2,0)
42.44	2.1300	9.7	(0,0,2)
43.13	2.0972	19.6	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.36731

eV/atom

Energy/atom

-16.17329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1733

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.8524

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6927

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.924

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252606

Reference Citation

The crystal structure and related material properties of LiTb4FeC8 were obtained from the Materials Project database (MP-ID: mp-3252606, 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_LiTb4FeC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64283726
_cell_length_b   6.64283758
_cell_length_c   6.64283635
_cell_angle_alpha   134.29231465
_cell_angle_beta   110.74006928
_cell_angle_gamma   86.99355738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTb4FeC8
_chemical_formula_sum   'Li1 Tb4 Fe1 C8'
_cell_volume   187.72532247
_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  0.00000000  0.25000000  0.25000000  1.0
  Tb  Tb1  1  0.19677894  0.35484036  0.83819636  1.0
  Tb  Tb2  1  0.80322106  0.64141742  0.15806041  1.0
  Tb  Tb3  1  0.51664199  0.85858258  0.66180364  1.0
  Tb  Tb4  1  0.48335801  0.14515964  0.34193959  1.0
  Fe  Fe5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.78446102  0.12456955  0.65455247  1.0
  C  C7  1  0.21553898  0.87009045  0.34010753  1.0
  C  C8  1  0.47001608  0.62990955  0.84544753  1.0
  C  C9  1  0.52998392  0.37543045  0.15989247  1.0
  C  C10  1  0.90938963  0.03600868  0.77310271  1.0
  C  C11  1  0.09061037  0.86371309  0.12661905  1.0
  C  C12  1  0.26290596  0.63628691  0.72689729  1.0
  C  C13  1  0.73709404  0.46399132  0.37338095  1.0

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