Th(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-982005 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Th(Mg4Al3)4

MP-ID

mp-982005

Elements

Sites

Density

2.6279

g/cm³

Volume

596.95

Å³

Cell a

9.2653

Cell b

9.2653

Cell c

9.2653

α Angle

110.13

β Angle

110.13

γ Angle

110.13

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.65	7.5956	100.0	(1,0,-1)
11.95	7.4061	72.4	(1,0,0)
16.72	5.3026	42.1	(1,1,-1)
20.25	4.3853	25.4	(2,-1,-1)
20.43	4.3479	50.3	(2,0,-1)
20.95	4.2412	19.5	(1,1,0)
23.42	3.7978	12.3	(2,0,-2)
24.03	3.7031	19.6	(2,0,0)
26.37	3.3794	30.4	(2,1,-2)
26.78	3.3286	28.5	(2,1,-1)
28.92	3.0876	15.4	(3,-1,-1)
29.91	2.9870	2.3	(1,1,1)
31.15	2.8709	23.3	(3,-1,-2)
31.27	2.8603	20.4	(3,0,-2)
31.62	2.8293	19.1	(3,0,-1)
32.20	2.7798	20.4	(2,1,0)
33.81	2.6513	13.8	(2,2,-2)
35.45	2.5319	52.2	(3,0,-3)
35.56	2.5246	17.1	(3,-2,-2)
35.56	2.5246	8.6	(2,2,-3)
35.87	2.5032	29.1	(3,-2,1)
35.87	2.5032	58.2	(3,1,-2)
36.39	2.4687	92.7	(3,0,0)
37.54	2.3957	6.3	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.03387

eV/atom

Energy/atom

-2.73898

eV/atom

Energy above Hull

0.0286

eV/atom

Uncorrected Energy

-2.7390

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.552

Element Family

Alkali-AlkEarth

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

1.1893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.280%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1481

smaller = more stable mixing

VEC

2.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.744

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (2)

aaacfnxr aaaeghqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982005

Reference Citation

The crystal structure and related material properties of Th(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-982005, 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_Th(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26526587
_cell_length_b   9.26526587
_cell_length_c   9.26526537
_cell_angle_alpha   110.12704647
_cell_angle_beta   110.12704647
_cell_angle_gamma   110.12705155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(Mg4Al3)4
_chemical_formula_sum   'Th1 Mg16 Al12'
_cell_volume   596.95291859
_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
  Th  Th0  1  0.37264200  0.37264200  0.37264200  1.0
  Mg  Mg1  1  0.65332600  0.99591900  0.99591900  1.0
  Mg  Mg2  1  0.71847200  0.31634400  0.31634400  1.0
  Mg  Mg3  1  0.27861900  0.61402600  0.61402600  1.0
  Mg  Mg4  1  0.99458200  0.99458200  0.99458200  1.0
  Mg  Mg5  1  0.00162100  0.68910900  0.39311300  1.0
  Mg  Mg6  1  0.39311300  0.00162100  0.68910900  1.0
  Mg  Mg7  1  0.61402600  0.61402600  0.27861900  1.0
  Mg  Mg8  1  0.99591900  0.99591900  0.65332600  1.0
  Mg  Mg9  1  0.68910900  0.39311300  0.00162100  1.0
  Mg  Mg10  1  0.31634400  0.71847200  0.31634400  1.0
  Mg  Mg11  1  0.31634400  0.31634400  0.71847200  1.0
  Mg  Mg12  1  0.68910900  0.00162100  0.39311300  1.0
  Mg  Mg13  1  0.99591900  0.65332600  0.99591900  1.0
  Mg  Mg14  1  0.61402600  0.27861900  0.61402600  1.0
  Mg  Mg15  1  0.39311300  0.68910900  0.00162100  1.0
  Mg  Mg16  1  0.00162100  0.39311300  0.68910900  1.0
  Al  Al17  1  0.17228400  0.81069600  0.81069600  1.0
  Al  Al18  1  0.81128500  0.62822500  0.62822500  1.0
  Al  Al19  1  0.99983900  0.36477600  0.18571500  1.0
  Al  Al20  1  0.62822500  0.81128500  0.62822500  1.0
  Al  Al21  1  0.36477600  0.18571500  0.99983900  1.0
  Al  Al22  1  0.81069600  0.17228400  0.81069600  1.0
  Al  Al23  1  0.18571500  0.36477600  0.99983900  1.0
  Al  Al24  1  0.18571500  0.99983900  0.36477600  1.0
  Al  Al25  1  0.81069600  0.81069600  0.17228400  1.0
  Al  Al26  1  0.36477600  0.99983900  0.18571500  1.0
  Al  Al27  1  0.62822500  0.62822500  0.81128500  1.0
  Al  Al28  1  0.99983900  0.18571500  0.36477600  1.0

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