Ho(AlC)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973634 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ho(AlC)3

MP-ID

mp-973634

Elements

Sites

Density

5.4080

g/cm³

Volume

173.12

Å³

Cell a

3.4086

Cell b

3.4086

Cell c

17.2054

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.28	8.6027	100.0	(0,0,0,2)
20.65	4.3014	24.3	(0,0,0,4)
30.28	2.9520	6.0	(0,1,-1,0)
30.28	2.9519	12.1	(1,0,-1,0)
31.19	2.8676	7.5	(0,0,0,6)
32.06	2.7922	31.0	(0,1,-1,2)
32.06	2.7921	62.0	(1,0,-1,2)
36.93	2.4339	20.5	(0,1,-1,4)
36.93	2.4339	20.5	(1,0,-1,4)
36.93	2.4339	20.5	(1,-1,0,4)
40.25	2.2405	1.8	(0,1,-1,5)
40.25	2.2405	3.6	(1,0,-1,5)
42.01	2.1507	13.9	(0,0,0,8)
44.02	2.0569	13.1	(0,1,-1,6)
44.02	2.0569	26.2	(1,0,-1,6)
52.65	1.7383	3.5	(0,1,-1,8)
52.65	1.7383	3.5	(1,0,-1,8)
52.65	1.7383	3.5	(1,-1,0,8)
53.24	1.7205	1.5	(0,0,0,10)
53.79	1.7043	8.0	(1,1,-2,0)
53.79	1.7043	8.0	(1,-2,1,0)
53.79	1.7043	8.0	(2,-1,-1,0)
54.92	1.6718	3.5	(1,1,-2,2)
54.92	1.6718	3.5	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.29895

eV/atom

Energy/atom

-6.51714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3107

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

5.0477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5271

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Al-rich Multi-Component

Matrix Element

Al · 0.429

Related Tasks

Related computation task IDs (5)

aaadnocj aaadsmkc aaaelnaf aaaetvui aaafdegu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973634

Reference Citation

The crystal structure and related material properties of Ho(AlC)3 were obtained from the Materials Project database (MP-ID: mp-973634, 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

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Raw CIF Data

# generated using pymatgen
data_Ho(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40857966
_cell_length_b   3.40862780
_cell_length_c   17.20542100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99952313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho(AlC)3
_chemical_formula_sum   'Ho2 Al6 C6'
_cell_volume   173.12151818
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.00000000  0.00000000  -0.00000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al2  1  0.33334925  0.66669850  0.13375291  1.0
  Al  Al3  1  0.66666392  0.33332684  0.25000000  1.0
  Al  Al4  1  0.33334925  0.66669850  0.36624709  1.0
  Al  Al5  1  0.66664975  0.33329850  0.63375291  1.0
  Al  Al6  1  0.33333608  0.66667416  0.75000000  1.0
  Al  Al7  1  0.66664975  0.33329850  0.86624709  1.0
  C  C8  1  0.66666474  0.33333048  0.09274946  1.0
  C  C9  1  0.33332969  0.66665937  0.25000000  1.0
  C  C10  1  0.66666474  0.33333048  0.40725054  1.0
  C  C11  1  0.33333526  0.66667052  0.59275046  1.0
  C  C12  1  0.66666931  0.33333863  0.75000000  1.0
  C  C13  1  0.33333526  0.66667052  0.90725054  1.0

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