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Ca3Au

Traditional Materials TRA

MP-ID: mp-30366 · Space group: Pnma (#62)

Basic Information

Formula
Ca3Au
MP-ID
mp-30366
Elements
2
Sites
16
Density
3.9846
g/cm³
Volume
528.77
ų
Cell a
6.8098
Å
Cell b
7.7814
Å
Cell c
9.9786
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.76 5.6248 16.0 (1,0,1)
17.30 5.1246 75.2 (1,1,0)
17.78 4.9893 68.3 (0,0,2)
19.47 4.5586 100.0 (1,1,1)
24.56 3.6249 43.9 (0,2,1)
24.91 3.5748 34.5 (1,1,2)
26.17 3.4049 10.5 (2,0,0)
27.88 3.1998 5.9 (1,2,1)
29.11 3.0681 8.1 (0,2,2)
29.90 2.9887 2.4 (1,0,3)
30.01 2.9773 44.5 (2,1,1)
31.82 2.8124 33.7 (2,0,2)
31.99 2.7973 27.3 (1,2,2)
32.08 2.7900 61.8 (1,1,3)
33.89 2.6450 23.0 (2,1,2)
35.51 2.5282 46.5 (0,2,3)
36.00 2.4947 20.7 (0,0,4)
36.19 2.4818 48.1 (2,2,1)
37.09 2.4239 24.9 (1,3,0)
38.21 2.3554 32.5 (1,3,1)
39.61 2.2753 9.1 (2,1,3)
40.20 2.2430 13.5 (1,1,4)
40.77 2.2134 10.7 (3,0,1)
41.41 2.1803 14.1 (1,3,2)
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Energy Properties

Formation Energy/atom
-0.50126
eV/atom
Energy/atom
-18.42622
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4262
eV/atom
Volume/atom
33.05
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
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
Ca · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ca · 0.750

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30366
Reference Citation

The crystal structure and related material properties of Ca3Au were obtained from the Materials Project database (MP-ID: mp-30366, 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_Ca3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80979443
_cell_length_b   7.78140711
_cell_length_c   9.97863126
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Au
_chemical_formula_sum   'Ca12 Au4'
_cell_volume   528.76550306
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.14406022  0.03750733  0.25000000  1.0
  Ca  Ca1  1  0.64406022  0.46249267  0.75000000  1.0
  Ca  Ca2  1  0.35593978  0.53750733  0.25000000  1.0
  Ca  Ca3  1  0.85593978  0.96249267  0.75000000  1.0
  Ca  Ca4  1  0.66361236  0.17317119  0.06499067  1.0
  Ca  Ca5  1  0.16361236  0.32682881  0.93500933  1.0
  Ca  Ca6  1  0.83638764  0.67317119  0.43500933  1.0
  Ca  Ca7  1  0.33638764  0.82682881  0.56499067  1.0
  Ca  Ca8  1  0.33638764  0.82682881  0.93500933  1.0
  Ca  Ca9  1  0.83638764  0.67317119  0.06499067  1.0
  Ca  Ca10  1  0.16361236  0.32682881  0.56499067  1.0
  Ca  Ca11  1  0.66361236  0.17317119  0.43500933  1.0
  Au  Au12  1  0.95178134  0.37772504  0.25000000  1.0
  Au  Au13  1  0.45178134  0.12227496  0.75000000  1.0
  Au  Au14  1  0.54821866  0.87772504  0.25000000  1.0
  Au  Au15  1  0.04821866  0.62227496  0.75000000  1.0
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