Ho5Lu(AlC3)2

高熵材料 HEA

MP-ID: mp-3295425 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho5Lu(AlC3)2

MP-ID

mp-3295425

Elements

Sites

Density

7.7193

g/cm³

Volume

242.15

Å³

Cell a

3.5144

Cell b

6.9657

Cell c

9.8915

α Angle

90.18

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.94	9.8914	9.9	(0,0,1)
15.54	5.7037	7.9	(0,1,-1)
15.58	5.6867	7.7	(0,1,1)
17.94	4.9457	8.3	(0,0,2)
22.01	4.0387	2.7	(0,1,-2)
22.08	4.0266	1.8	(0,1,2)
25.34	3.5144	9.8	(1,0,0)
25.58	3.4828	9.2	(0,2,0)
26.92	3.3116	30.8	(1,0,1)
27.04	3.2972	48.6	(0,0,3)
27.12	3.2884	15.3	(0,2,-1)
27.17	3.2819	14.7	(0,2,1)
29.95	2.9838	2.7	(0,1,-3)
30.02	2.9765	2.5	(0,1,3)
31.22	2.8648	84.1	(1,0,2)
31.37	2.8518	41.0	(0,2,-2)
31.46	2.8434	40.8	(0,2,2)
33.81	2.6512	2.6	(1,1,-2)
33.85	2.6478	3.8	(1,1,2)
36.32	2.4738	100.0	(1,2,0)
36.33	2.4729	7.7	(0,0,4)
37.40	2.4046	9.7	(1,0,3)
37.50	2.3982	4.8	(0,2,-3)
37.63	2.3906	4.6	(0,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.55196

eV/atom

Energy/atom

-20.24012

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2401

eV/atom

Volume/atom

17.30

Å³

c/a Ratio

2.8145

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

3.2119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6161

smaller = more stable mixing

VEC

6.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295425

Reference Citation

The crystal structure and related material properties of Ho5Lu(AlC3)2 were obtained from the Materials Project database (MP-ID: mp-3295425, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho5Lu(AlC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51441747
_cell_length_b   6.96567342
_cell_length_c   9.89148460
_cell_angle_alpha   90.18126154
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Lu(AlC3)2
_chemical_formula_sum   'Ho5 Lu1 Al2 C6'
_cell_volume   242.14514394
_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
  Ho  Ho0  1  0.50000000  0.49321756  0.79771432  1.0
  Ho  Ho1  1  0.50000000  0.99051230  0.20018532  1.0
  Ho  Ho2  1  0.50000000  0.01114790  0.80199696  1.0
  Ho  Ho3  1  0.00000000  0.74829991  0.45771540  1.0
  Ho  Ho4  1  0.00000000  0.24840677  0.54213392  1.0
  Lu  Lu5  1  0.50000000  0.51414256  0.20123638  1.0
  Al  Al6  1  0.00000000  0.74379610  0.00637490  1.0
  Al  Al7  1  0.00000000  0.25982128  0.99595112  1.0
  C  C8  1  0.50000000  0.50609596  0.56320995  1.0
  C  C9  1  0.50000000  0.48920262  0.43014375  1.0
  C  C10  1  0.50000000  0.99017971  0.56748097  1.0
  C  C11  1  0.50000000  0.00635827  0.43443282  1.0
  C  C12  1  0.00000000  0.74681258  0.20898732  1.0
  C  C13  1  0.00000000  0.25200549  0.79243886  1.0

Get direct link