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Ac2Ga7Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297123 · Space group: I4_1md (#109)

Basic Information

Formula
Ac2Ga7Cu
MP-ID
mp-3297123
Elements
3
Sites
20
Density
8.0320
g/cm³
Volume
415.80
ų
Cell a
6.3507
Å
Cell b
6.3500
Å
Cell c
11.2461
Å
α Angle
73.60
°
β Angle
73.60
°
γ Angle
90.00
°
Space Group
I4_1md
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
17.20 5.1554 6.9 (0,0,2)
21.59 4.1169 27.5 (1,1,0)
21.59 4.1169 9.2 (1,-1,-1)
28.10 3.1754 18.1 (2,0,1)
28.11 3.1750 18.1 (0,2,1)
32.82 2.7292 100.0 (1,1,-2)
33.13 2.7037 68.3 (2,0,3)
33.14 2.7034 68.3 (0,2,-1)
34.80 2.5777 11.2 (0,0,4)
40.16 2.2452 75.9 (2,2,2)
43.99 2.0585 2.4 (2,2,0)
46.04 1.9712 5.6 (3,1,1)
46.05 1.9710 5.6 (1,3,1)
48.58 1.8740 36.8 (1,1,-4)
52.80 1.7339 19.7 (3,1,-1)
52.80 1.7339 6.6 (3,-1,-2)
52.80 1.7338 6.6 (1,3,-1)
52.80 1.7338 19.7 (1,-3,2)
54.18 1.6930 6.4 (2,2,-2)
54.18 1.6930 6.4 (2,2,6)
58.10 1.5877 12.6 (4,0,2)
58.11 1.5875 12.6 (0,4,2)
61.34 1.5113 10.1 (2,0,7)
61.34 1.5113 10.1 (0,2,-5)
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Energy Properties

Formation Energy/atom
-0.56654
eV/atom
Energy/atom
-23.38866
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.3887
eV/atom
Volume/atom
20.79
ų
c/a Ratio
1.7708

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0033
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
Ga · 0.700
Element Family
PostTransition-Noble
Solute Fraction
0.300
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8018
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6663
J/mol·K
Ω Parameter
2.4302
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.704%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2897
smaller = more stable mixing
VEC
3.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.680
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7298
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.700

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297123
Reference Citation

The crystal structure and related material properties of Ac2Ga7Cu were obtained from the Materials Project database (MP-ID: mp-3297123, 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_Ac2Ga7Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35074138
_cell_length_b   6.34996953
_cell_length_c   11.24607352
_cell_angle_alpha   73.60132363
_cell_angle_beta   73.59926591
_cell_angle_gamma   89.99999667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2Ga7Cu
_chemical_formula_sum   'Ac4 Ga14 Cu2'
_cell_volume   415.80000965
_cell_formula_units_Z   2
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  0.99783866  0.99783866  0.00432468  1.0
  Ac  Ac1  1  0.50161702  0.50161702  0.99676495  1.0
  Ac  Ac2  1  0.75158400  0.25158400  0.49683401  1.0
  Ac  Ac3  1  0.24789557  0.74789557  0.50421087  1.0
  Ga  Ga4  1  0.19568912  0.19568912  0.60862276  1.0
  Ga  Ga5  1  0.81420038  0.81420038  0.37160124  1.0
  Ga  Ga6  1  0.61005030  0.13019571  0.25246570  1.0
  Ga  Ga7  1  0.13748300  0.61733759  0.25246570  1.0
  Ga  Ga8  1  0.61005030  0.61733759  0.25246570  1.0
  Ga  Ga9  1  0.13748300  0.13019571  0.25246570  1.0
  Ga  Ga10  1  0.86737419  0.35991523  0.75246968  1.0
  Ga  Ga11  1  0.38015612  0.88761409  0.75246968  1.0
  Ga  Ga12  1  0.86737419  0.88761409  0.75246968  1.0
  Ga  Ga13  1  0.38015612  0.35991523  0.75246968  1.0
  Ga  Ga14  1  0.68913258  0.68913258  0.62173384  1.0
  Ga  Ga15  1  0.06435276  0.56435276  0.87129449  1.0
  Ga  Ga16  1  0.44574487  0.94574487  0.10850825  1.0
  Ga  Ga17  1  0.93922599  0.43922599  0.12154802  1.0
  Cu  Cu18  1  0.31372311  0.31372311  0.37255378  1.0
  Cu  Cu19  1  0.56369870  0.06369870  0.87260260  1.0
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