Ac3Al11Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251884 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ac3Al11Ga

MP-ID

mp-3251884

Elements

Sites

Density

5.2315

g/cm³

Volume

332.50

Å³

Cell a

8.9963

Cell b

8.9963

Cell c

8.9963

α Angle

151.25

β Angle

104.32

γ Angle

82.87

Space Group

Imm2

Point Group

mm2

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
10.36	8.5422	2.7	(1,0,0)
16.06	5.5186	64.2	(1,-1,1)
21.34	4.1641	67.1	(2,1,-1)
21.46	4.1404	65.9	(0,0,1)
28.16	3.1688	34.1	(1,2,-1)
28.16	3.1688	34.1	(2,1,-2)
31.42	2.8474	64.5	(3,0,0)
31.50	2.8398	64.5	(1,-1,2)
32.45	2.7593	18.1	(2,-2,2)
32.58	2.7480	33.3	(2,1,0)
32.58	2.7480	100.0	(3,0,-1)
40.11	2.2482	28.5	(3,3,-3)
40.39	2.2333	28.0	(1,-1,-1)
43.46	2.0821	5.9	(4,2,-2)
43.46	2.0821	5.9	(2,4,-4)
43.49	2.0810	1.9	(3,0,1)
43.49	2.0810	5.8	(4,-1,0)
43.73	2.0702	5.8	(0,0,2)
43.73	2.0702	5.8	(2,-2,0)
45.79	1.9815	26.0	(4,-1,1)
45.85	1.9790	12.8	(2,-2,3)
45.85	1.9790	12.8	(3,-3,2)
45.93	1.9757	9.7	(3,3,-2)
45.93	1.9757	9.7	(4,2,-3)

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Energy Properties

Formation Energy/atom

-0.37340

eV/atom

Energy/atom

-19.80062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8006

eV/atom

Volume/atom

22.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Al · 0.733

Element Family

PostTransition-Noble

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7299

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0681

J/mol·K

Ω Parameter

30.0795

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2164

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6644

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.776

Family

Al-based Alloy

Matrix Element

Al · 0.733

Related Tasks

Related computation task IDs (1)

aaahdamm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251884

Reference Citation

The crystal structure and related material properties of Ac3Al11Ga were obtained from the Materials Project database (MP-ID: mp-3251884, 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_Ac3Al11Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99625220
_cell_length_b   8.99625105
_cell_length_c   8.99625097
_cell_angle_alpha   151.25278530
_cell_angle_beta   104.32336514
_cell_angle_gamma   82.86865041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Al11Ga
_chemical_formula_sum   'Ac3 Al11 Ga1'
_cell_volume   332.49706681
_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
  Ac  Ac0  1  0.00269875  0.00000000  0.00269875  1.0
  Ac  Ac1  1  0.33453611  0.33381357  0.00072254  1.0
  Ac  Ac2  1  0.66690797  0.66618643  0.00072254  1.0
  Al  Al3  1  0.38310344  0.00000000  0.38310344  1.0
  Al  Al4  1  0.25102854  0.50000000  0.75102854  1.0
  Al  Al5  1  0.74937736  0.50000000  0.24937736  1.0
  Al  Al6  1  0.58472440  0.83509856  0.74962584  1.0
  Al  Al7  1  0.91452829  0.16490144  0.74962584  1.0
  Al  Al8  1  0.28765422  0.66762634  0.62002788  1.0
  Al  Al9  1  0.95240254  0.33237366  0.62002788  1.0
  Al  Al10  1  0.04713905  0.66627584  0.38086321  1.0
  Al  Al11  1  0.71458437  0.33372416  0.38086321  1.0
  Al  Al12  1  0.08588728  0.83408970  0.25179757  1.0
  Al  Al13  1  0.41770687  0.16591030  0.25179757  1.0
  Ga  Ga14  1  0.61872082  1.00000000  0.61872082  1.0

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