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Ca5Au2

Traditional Materials TRA

MP-ID: mp-30367 · Space group: C2/c (#15)

Basic Information

Formula
Ca5Au2
MP-ID
mp-30367
Elements
2
Sites
14
Density
4.4330
g/cm³
Volume
445.25
ų
Cell a
6.9101
Å
Cell b
7.7279
Å
Cell c
9.0994
Å
α Angle
96.99
°
β Angle
112.42
°
γ Angle
90.08
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
10.61 8.3379 13.9 (0,0,1)
13.86 6.3881 9.1 (1,0,-1)
13.88 6.3793 9.1 (1,0,0)
17.62 5.0328 4.2 (1,-1,0)
17.64 5.0289 4.3 (1,1,-1)
18.52 4.7916 100.0 (1,-1,-1)
18.56 4.7808 99.5 (1,1,0)
20.49 4.3353 1.4 (1,0,-2)
20.53 4.3270 1.4 (1,0,1)
21.31 4.1690 64.8 (0,0,2)
22.51 3.9498 56.5 (1,1,-2)
22.52 3.9475 56.3 (1,-1,1)
23.22 3.8300 11.3 (0,2,0)
24.26 3.6694 43.5 (0,2,-1)
24.61 3.6179 7.9 (1,-1,-2)
24.66 3.6100 7.9 (1,1,1)
25.79 3.4550 24.8 (2,0,-1)
26.87 3.3178 10.8 (0,2,1)
27.74 3.2159 1.7 (1,-2,-1)
27.79 3.2105 1.7 (1,2,0)
27.93 3.1941 1.5 (2,0,-2)
27.97 3.1896 1.5 (2,0,0)
29.49 3.0286 6.2 (1,-2,1)
29.50 3.0278 6.1 (1,2,-2)
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Energy Properties

Formation Energy/atom
-0.57275
eV/atom
Energy/atom
-20.05295
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0529
eV/atom
Volume/atom
31.80
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 · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Binary Alloy
Matrix Element
Ca · 0.714

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30367
Reference Citation

The crystal structure and related material properties of Ca5Au2 were obtained from the Materials Project database (MP-ID: mp-30367, 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_Ca5Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91005982
_cell_length_b   7.72789579
_cell_length_c   9.09939229
_cell_angle_alpha   96.99323911
_cell_angle_beta   112.41555246
_cell_angle_gamma   90.08376055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Au2
_chemical_formula_sum   'Ca10 Au4'
_cell_volume   445.24606520
_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
  Ca  Ca0  1  0.20073498  0.18485535  0.56414734  1.0
  Ca  Ca1  1  0.63676014  0.31517201  0.43593285  1.0
  Ca  Ca2  1  0.79926502  0.81514465  0.43585266  1.0
  Ca  Ca3  1  0.36323986  0.68482799  0.56406715  1.0
  Ca  Ca4  1  0.57479401  0.75002919  0.00002976  1.0
  Ca  Ca5  1  0.42520599  0.24997081  0.99997024  1.0
  Ca  Ca6  1  0.01554889  0.57889325  0.81819160  1.0
  Ca  Ca7  1  0.19733223  0.92106314  0.18198908  1.0
  Ca  Ca8  1  0.98445011  0.42110575  0.18180740  1.0
  Ca  Ca9  1  0.80266777  0.07893686  0.81801092  1.0
  Au  Au10  1  0.59740616  0.41857140  0.77836263  1.0
  Au  Au11  1  0.81893657  0.08158792  0.22162835  1.0
  Au  Au12  1  0.40259584  0.58142860  0.22163837  1.0
  Au  Au13  1  0.18106343  0.91841208  0.77837065  1.0
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