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CdSnAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676728 · Space group: Cm (#8)

Basic Information

Formula
CdSnAs2
MP-ID
mp-676728
Elements
3
Sites
24
Density
5.2226
g/cm³
Volume
726.78
ų
Cell a
4.6793
Å
Cell b
4.6793
Å
Cell c
39.8963
Å
α Angle
89.46
°
β Angle
89.46
°
γ Angle
56.31
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
23.42 3.7978 45.7 (1,1,-2,-4)
24.50 3.6330 100.0 (1,0,-1,4)
26.82 3.3245 57.4 (0,0,0,12)
27.92 3.1957 3.6 (1,1,-2,8)
29.17 3.0612 9.4 (1,0,-1,-8)
38.57 2.3345 63.4 (2,1,-3,0)
40.87 2.2078 27.1 (1,-1,0,0)
42.57 2.1238 19.0 (1,1,-2,-16)
42.98 2.1045 39.6 (1,0,-1,16)
44.77 2.0243 11.8 (2,2,-4,4)
47.38 1.9188 21.6 (2,1,-3,12)
47.64 1.9087 13.6 (2,0,-2,-4)
47.81 1.9024 25.6 (2,1,-3,-12)
47.91 1.8989 1.8 (2,2,-4,-8)
49.56 1.8392 21.1 (1,-1,0,12)
50.23 1.8165 1.5 (2,0,-2,8)
50.61 1.8034 3.0 (1,1,-2,20)
51.59 1.7716 4.0 (1,0,-1,-20)
55.26 1.6623 1.8 (0,0,0,24)
57.70 1.5978 8.7 (2,2,-4,16)
60.49 1.5306 13.3 (2,0,-2,-16)
60.72 1.5252 5.2 (3,2,-5,-4)
62.22 1.4921 8.8 (3,1,-4,4)
64.75 1.4397 1.5 (3,1,-4,-8)
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Energy Properties

Formation Energy/atom
0.12760
eV/atom
Energy/atom
-3.44985
eV/atom
Energy above Hull
0.2446
eV/atom
Uncorrected Energy
-3.4499
eV/atom
Volume/atom
30.28
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0431
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.2228
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.534%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2015
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.306
Family
As-rich Multi-Component
Matrix Element
As · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676728
Reference Citation

The crystal structure and related material properties of CdSnAs2 were obtained from the Materials Project database (MP-ID: mp-676728, 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_CdSnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67930200
_cell_length_b   4.67930200
_cell_length_c   39.89633979
_cell_angle_alpha   89.45558449
_cell_angle_beta   89.45558449
_cell_angle_gamma   56.30644017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSnAs2
_chemical_formula_sum   'Cd6 Sn6 As12'
_cell_volume   726.77823657
_cell_formula_units_Z   6
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
  Cd  Cd0  1  0.33928800  0.33928800  0.41200000  1.0
  Cd  Cd1  1  0.00681200  0.00681200  0.48769100  1.0
  Cd  Cd2  1  0.00616100  0.00616100  0.24657500  1.0
  Cd  Cd3  1  0.67245500  0.67245500  0.32901000  1.0
  Cd  Cd4  1  0.33822700  0.33822700  0.16465400  1.0
  Cd  Cd5  1  0.67008300  0.67008300  0.08339400  1.0
  Sn  Sn6  1  0.00144000  0.00144000  0.00442000  1.0
  Sn  Sn7  1  0.33912800  0.33912800  0.91216900  1.0
  Sn  Sn8  1  0.67135300  0.67135300  0.83034600  1.0
  Sn  Sn9  1  0.00388900  0.00388900  0.74710300  1.0
  Sn  Sn10  1  0.33808100  0.33808100  0.66474400  1.0
  Sn  Sn11  1  0.67083700  0.67083700  0.58208600  1.0
  As  As12  1  0.33079800  0.33079800  0.98039900  1.0
  As  As13  1  0.66112400  0.66112400  0.89848300  1.0
  As  As14  1  0.99429300  0.99429300  0.81553200  1.0
  As  As15  1  0.32711300  0.32711300  0.73308300  1.0
  As  As16  1  0.66092600  0.66092600  0.65089600  1.0
  As  As17  1  0.99857900  0.99857900  0.55937700  1.0
  As  As18  1  0.32796600  0.32796600  0.48073800  1.0
  As  As19  1  0.66199900  0.66199900  0.39720400  1.0
  As  As20  1  0.99501200  0.99501200  0.31514900  1.0
  As  As21  1  0.32881500  0.32881500  0.23366400  1.0
  As  As22  1  0.66098100  0.66098100  0.15142000  1.0
  As  As23  1  0.99448700  0.99448700  0.06986000  1.0
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