LiHo4MnC8

High-Entropy Materials HEA

MP-ID: mp-3252673 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiHo4MnC8

MP-ID

mp-3252673

Elements

Sites

Density

7.4146

g/cm³

Volume

183.13

Å³

Cell a

6.5713

Cell b

6.5713

Cell c

6.5713

α Angle

134.05

β Angle

109.87

γ Angle

87.99

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
15.02	5.9001	42.9	(1,0,0)
18.77	4.7275	2.9	(1,1,-1)
19.69	4.5092	1.9	(0,1,0)
19.69	4.5092	1.9	(1,0,-1)
20.93	4.2434	1.7	(1,-1,0)
20.93	4.2434	1.7	(0,0,1)
23.57	3.7753	16.5	(1,-1,1)
28.26	3.1579	79.5	(1,1,0)
28.26	3.1579	79.5	(2,0,-1)
30.30	2.9500	3.9	(2,0,0)
30.74	2.9084	26.8	(2,1,-1)
30.74	2.9084	26.8	(1,2,-2)
30.89	2.8947	100.0	(1,-2,1)
30.89	2.8947	33.3	(0,1,-2)
34.98	2.5651	48.8	(1,-1,-1)
36.96	2.4322	37.7	(2,-1,1)
38.07	2.3637	28.5	(2,2,-2)
38.26	2.3524	7.2	(1,-2,0)
38.26	2.3524	21.6	(0,1,1)
39.99	2.2546	3.4	(0,2,0)
39.99	2.2546	3.4	(2,0,-2)
41.26	2.1883	4.3	(2,1,0)
41.26	2.1883	8.6	(0,3,-2)
41.26	2.1883	4.3	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.42702

eV/atom

Energy/atom

-16.72511

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7251

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.8281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6564

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252673

Reference Citation

The crystal structure and related material properties of LiHo4MnC8 were obtained from the Materials Project database (MP-ID: mp-3252673, 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_LiHo4MnC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57126735
_cell_length_b   6.57126745
_cell_length_c   6.57126596
_cell_angle_alpha   134.04652909
_cell_angle_beta   109.86863664
_cell_angle_gamma   87.98809263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo4MnC8
_chemical_formula_sum   'Li1 Ho4 Mn1 C8'
_cell_volume   183.12547843
_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
  Ho  Ho1  1  0.19908312  0.35296887  0.84236477  1.0
  Ho  Ho2  1  0.80091688  0.64328165  0.15388575  1.0
  Ho  Ho3  1  0.51060310  0.85671835  0.65763523  1.0
  Ho  Ho4  1  0.48939690  0.14703113  0.34611425  1.0
  Mn  Mn5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.78611880  0.12936333  0.65842457  1.0
  C  C7  1  0.21388120  0.87230477  0.34324353  1.0
  C  C8  1  0.47093776  0.62769523  0.84157543  1.0
  C  C9  1  0.52906224  0.37063667  0.15675647  1.0
  C  C10  1  0.90418153  0.02481435  0.76264152  1.0
  C  C11  1  0.09581847  0.85845999  0.12063282  1.0
  C  C12  1  0.26217283  0.64154001  0.73735848  1.0
  C  C13  1  0.73782717  0.47518565  0.37936718  1.0

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