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Th(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Th(Mg4Al3)4
MP-ID
mp-982005
Elements
3
Sites
29
Density
2.6279
g/cm³
Volume
596.95
ų
Cell a
9.2653
Å
Cell b
9.2653
Å
Cell c
9.2653
Å
α Angle
110.13
°
β Angle
110.13
°
γ Angle
110.13
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0057
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

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
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.744
Family
Mg-based Alloy
Matrix Element
Mg · 0.552

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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