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Ac2MgIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253021 · Space group: Immm (#71)

Basic Information

Formula
Ac2MgIr2
MP-ID
mp-3253021
Elements
3
Sites
5
Density
11.5196
g/cm³
Volume
124.36
ų
Cell a
4.3473
Å
Cell b
5.9519
Å
Cell c
5.9520
Å
α Angle
100.77
°
β Angle
111.29
°
γ Angle
111.29
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.19 5.1584 25.5 (0,0,1)
17.19 5.1583 25.5 (0,1,0)
19.36 4.5852 3.3 (0,1,-1)
22.64 3.9283 26.2 (1,0,-1)
22.64 3.9282 26.2 (1,-1,0)
24.92 3.5736 72.5 (1,0,0)
25.01 3.5601 68.4 (1,-1,-1)
28.62 3.1195 3.0 (0,1,1)
31.75 2.8186 41.9 (1,1,-1)
31.75 2.8186 41.8 (1,-1,1)
31.82 2.8120 43.6 (1,0,-2)
31.82 2.8120 43.6 (1,-2,0)
32.62 2.7450 33.0 (0,1,-2)
32.62 2.7450 33.0 (0,2,-1)
34.78 2.5792 99.6 (0,0,2)
34.78 2.5792 99.6 (0,2,0)
35.91 2.5005 100.0 (1,1,-2)
35.91 2.5005 100.0 (1,-2,1)
36.72 2.4472 53.2 (1,1,0)
36.72 2.4472 53.2 (1,0,1)
36.86 2.4386 52.3 (1,-1,-2)
36.86 2.4386 52.3 (1,-2,-1)
39.30 2.2926 38.1 (0,2,-2)
41.55 2.1737 91.5 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-0.60685
eV/atom
Energy/atom
-49.83945
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-49.8395
eV/atom
Volume/atom
24.87
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.400
Element Family
Actinide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.0427
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.105%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5104
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.220
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Ac-rich Multi-Component
Matrix Element
Ac · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253021
Reference Citation

The crystal structure and related material properties of Ac2MgIr2 were obtained from the Materials Project database (MP-ID: mp-3253021, 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_Ac2MgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34734195
_cell_length_b   5.95188126
_cell_length_c   5.95195794
_cell_angle_alpha   100.77368563
_cell_angle_beta   111.29101486
_cell_angle_gamma   111.29017465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2MgIr2
_chemical_formula_sum   'Ac2 Mg1 Ir2'
_cell_volume   124.36280819
_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  0.99999658  0.30327973  0.69672032  1.0
  Ac  Ac1  1  0.00000342  0.69672027  0.30327968  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.73874710  0.73673251  0.73673564  1.0
  Ir  Ir4  1  0.26125290  0.26326749  0.26326436  1.0
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