AlCuSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1067556 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlCuSe2

MP-ID

mp-1067556

Elements

Sites

Density

6.0996

g/cm³

Volume

67.64

Å³

Cell a

4.5733

Cell b

4.5733

Cell c

4.5733

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
23.83	3.7341	6.7	(1,1,1)
27.58	3.2338	7.9	(1,1,0)
39.41	2.2867	100.0	(2,1,1)
46.57	1.9501	3.3	(2,1,0)
48.78	1.8671	2.2	(2,2,2)
56.95	1.6169	16.5	(2,2,0)
62.61	1.4838	1.2	(3,1,1)
64.42	1.4462	3.0	(3,2,1)
71.46	1.3202	32.8	(3,3,2)
84.80	1.1433	10.4	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.02387

eV/atom

Energy/atom

-11.52664

eV/atom

Energy above Hull

0.7802

eV/atom

Uncorrected Energy

-3.5545

eV/atom

Volume/atom

16.91

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

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

28.3488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4105

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (5)

aaacithf aaaddtxc aaadwojb aaaettck aaafcnfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1067556

Reference Citation

The crystal structure and related material properties of AlCuSe2 were obtained from the Materials Project database (MP-ID: mp-1067556, 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_AlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57333332
_cell_length_b   4.57333332
_cell_length_c   4.57333332
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSe2
_chemical_formula_sum   'Al1 Cu1 Se2'
_cell_volume   67.63688017
_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
  Al  Al0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se2  1  0.75000000  0.75000000  0.75000000  1.0
  Se  Se3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link