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Ca(CdAs)2

Elasticity Data ELA

MP-ID: mp-7067 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(CdAs)2
MP-ID
mp-7067
Elements
3
Sites
5
Density
5.6645
g/cm³
Volume
121.58
ų
Cell a
4.4139
Å
Cell b
4.4139
Å
Cell c
7.2061
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
12.28 7.2061 41.1 (0,0,0,1)
23.27 3.8225 69.3 (1,0,-1,0)
24.71 3.6030 16.1 (0,0,0,2)
26.39 3.3768 60.3 (1,0,-1,1)
34.20 2.6219 100.0 (1,0,-1,2)
34.20 2.6219 50.0 (0,1,-1,2)
37.44 2.4020 11.0 (0,0,0,3)
40.89 2.2069 42.3 (2,-1,-1,0)
40.89 2.2069 84.6 (1,1,-2,0)
42.86 2.1102 12.2 (2,-1,-1,1)
44.55 2.0338 68.0 (1,0,-1,3)
47.58 1.9113 6.8 (2,0,-2,0)
47.58 1.9113 3.4 (0,2,-2,0)
48.36 1.8820 15.8 (2,-1,-1,2)
49.33 1.8474 6.7 (2,0,-2,1)
49.33 1.8474 3.3 (0,2,-2,1)
54.33 1.6884 25.3 (2,0,-2,2)
54.33 1.6884 12.7 (0,2,-2,2)
56.47 1.6296 6.7 (1,0,-1,4)
56.64 1.6251 6.2 (2,-1,-1,3)
56.64 1.6251 12.4 (1,1,-2,3)
62.06 1.4956 16.4 (2,0,-2,3)
62.06 1.4956 8.2 (0,2,-2,3)
64.50 1.4448 2.7 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.56930
eV/atom
Energy/atom
-3.22247
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0685
eV/atom
Volume/atom
24.32
ų
c/a Ratio
1.6326

Electronic Properties

Metallic
Non-metal
Band Gap
0.219
eV
Direct Gap
Yes
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
49.416
GPa
GVRH
29.511
GPa
Young's Modulus E
73.835
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.674
Vickers Hardness Est.
4.926
GPa
Ductility
Ductile
Anisotropy
0.088
Lame λ
29.742
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0880
Homogeneous Poisson ν
0.2510
Debye Temperature
302.3
K
Sound Velocity
2,534.3
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7067
Reference Citation

The crystal structure and related material properties of Ca(CdAs)2 were obtained from the Materials Project database (MP-ID: mp-7067, 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_Ca(CdAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41387899
_cell_length_b   4.41387829
_cell_length_c   7.20605862
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CdAs)2
_chemical_formula_sum   'Ca1 Cd2 As2'
_cell_volume   121.58196997
_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
  Ca  Ca0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cd  Cd1  1  0.33333300  0.66666700  0.63325409  1.0
  Cd  Cd2  1  0.66666700  0.33333300  0.36674591  1.0
  As  As3  1  0.33333300  0.66666700  0.23765983  1.0
  As  As4  1  0.66666700  0.33333300  0.76234017  1.0
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