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CaGa

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-6914 · Space group: Cmcm (#63)

Basic Information

Formula
CaGa
MP-ID
mp-6914
Elements
2
Sites
4
Density
3.4990
g/cm³
Volume
104.22
ų
Cell a
4.2495
Å
Cell b
4.3282
Å
Cell c
6.0516
Å
α Angle
90.00
°
β Angle
110.56
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
15.64 5.6663 48.2 (0,0,1)
22.34 3.9790 44.0 (1,0,0)
25.90 3.4396 2.5 (0,1,1)
30.52 2.9292 96.7 (1,1,0)
31.58 2.8332 10.0 (0,0,2)
31.69 2.8233 45.1 (1,0,1)
37.96 2.3705 58.4 (0,1,2)
38.05 2.3647 100.0 (1,1,1)
41.74 2.1641 34.1 (0,2,0)
42.55 2.1248 32.2 (2,0,-1)
44.83 2.0217 6.8 (0,2,1)
45.35 1.9999 2.8 (1,0,2)
45.60 1.9895 6.5 (2,0,0)
47.85 1.9011 12.3 (1,2,0)
48.18 1.8888 1.5 (0,0,3)
50.26 1.8154 3.9 (1,1,2)
50.49 1.8077 1.2 (2,1,0)
52.89 1.7311 15.0 (0,1,3)
53.27 1.7198 4.0 (0,2,2)
53.34 1.7176 18.8 (1,2,1)
53.94 1.6998 3.9 (2,0,1)
58.32 1.5822 31.6 (2,1,1)
61.12 1.5161 20.7 (2,2,-1)
61.27 1.5129 19.4 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.52949
eV/atom
Energy/atom
-9.77003
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.7700
eV/atom
Volume/atom
26.05
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
37.038
GPa
GVRH
27.264
GPa
Young's Modulus E
65.677
GPa
Poisson Ratio ν
0.204
Pugh Ratio K/G
1.358
Vickers Hardness Est.
6.664
GPa
Ductility
Ductile
Anisotropy
0.726
Lame λ
18.862
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Ca · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7260
Homogeneous Poisson ν
0.2040
Debye Temperature
309.5
K
Sound Velocity
3,083.2
m/s
Homogeneity
0.2040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6914
Reference Citation

The crystal structure and related material properties of CaGa were obtained from the Materials Project database (MP-ID: mp-6914, database version v2026.09.28).

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_CaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24950080
_cell_length_b   4.32819242
_cell_length_c   6.05158458
_cell_angle_alpha   90.00000000
_cell_angle_beta   110.55500545
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa
_chemical_formula_sum   'Ca2 Ga2'
_cell_volume   104.21856652
_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  0.64433963  0.25000000  0.28867825  1.0
  Ca  Ca1  1  0.35566037  0.75000000  0.71132175  1.0
  Ga  Ga2  1  0.93500453  0.25000000  0.87001106  1.0
  Ga  Ga3  1  0.06499547  0.75000000  0.12998894  1.0
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