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Ca3W3N5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029782 · Space group: P-1 (#2)

Basic Information

Formula
Ca3W3N5
MP-ID
mp-1029782
Elements
3
Sites
22
Density
7.3133
g/cm³
Volume
336.86
ų
Cell a
5.7249
Å
Cell b
8.2115
Å
Cell c
8.2953
Å
α Angle
109.81
°
β Angle
102.78
°
γ Angle
103.56
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
12.01 7.3710 3.3 (0,0,1)
12.17 7.2733 100.0 (0,1,0)
13.11 6.7521 83.1 (0,1,-1)
16.87 5.2563 97.1 (1,0,0)
17.16 5.1668 24.9 (1,-1,0)
17.20 5.1547 21.3 (1,0,-1)
20.38 4.3568 36.4 (0,1,1)
20.69 4.2924 8.0 (1,-1,-1)
21.30 4.1719 6.6 (1,-1,1)
21.55 4.1239 2.8 (1,1,-1)
22.09 4.0234 31.8 (0,1,-2)
22.36 3.9756 2.5 (0,2,-1)
23.80 3.7381 3.4 (1,0,1)
24.00 3.7079 23.7 (1,1,0)
24.15 3.6855 4.3 (0,0,2)
24.63 3.6147 23.6 (1,-2,0)
25.37 3.5103 4.8 (1,-2,1)
25.46 3.4990 37.3 (1,1,-2)
26.40 3.3760 2.7 (0,2,-2)
29.34 3.0443 3.4 (1,-1,-2)
29.45 3.0328 7.0 (1,-2,-1)
30.21 2.9584 25.8 (1,-1,2)
31.44 2.8458 14.3 (1,1,1)
31.60 2.8311 46.1 (0,2,1)
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Energy Properties

Formation Energy/atom
-0.86401
eV/atom
Energy/atom
-20.94238
eV/atom
Energy above Hull
0.0027
eV/atom
Uncorrected Energy
-8.4772
eV/atom
Volume/atom
15.31
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
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
108.798
GPa
GVRH
49.934
GPa
Young's Modulus E
129.925
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.179
Vickers Hardness Est.
4.923
GPa
Ductility
Brittle
Anisotropy
0.705
Lame λ
75.509
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.455

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0671
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8718
J/mol·K
Ω Parameter
0.1338
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.580%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8431
smaller = more stable mixing
VEC
4.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-88.880
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9713
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.482
Family
N-rich Multi-Component
Matrix Element
N · 0.455

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7050
Homogeneous Poisson ν
0.3010
Debye Temperature
349.9
K
Sound Velocity
2,919.0
m/s
Homogeneity
0.3010

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029782
Reference Citation

The crystal structure and related material properties of Ca3W3N5 were obtained from the Materials Project database (MP-ID: mp-1029782, 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_Ca3W3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72493500
_cell_length_b   8.21147366
_cell_length_c   8.29533901
_cell_angle_alpha   109.80888292
_cell_angle_beta   102.77606134
_cell_angle_gamma   103.55682145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3W3N5
_chemical_formula_sum   'Ca6 W6 N10'
_cell_volume   336.85693452
_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  0.79462600  0.44461900  0.62108700  1.0
  Ca  Ca1  1  0.20537400  0.55538100  0.37891300  1.0
  Ca  Ca2  1  0.65081500  0.87473900  0.88956800  1.0
  Ca  Ca3  1  0.34918500  0.12526100  0.11043200  1.0
  Ca  Ca4  1  0.67009500  0.67769600  0.21103700  1.0
  Ca  Ca5  1  0.32990500  0.32230400  0.78896300  1.0
  W  W6  1  0.89149800  0.30730800  0.96266700  1.0
  W  W7  1  0.10850200  0.69269200  0.03733300  1.0
  W  W8  1  0.74017300  0.05499800  0.62804300  1.0
  W  W9  1  0.25982700  0.94500200  0.37195700  1.0
  W  W10  1  0.05663100  0.86422900  0.65128100  1.0
  W  W11  1  0.94336900  0.13577100  0.34871900  1.0
  N  N12  1  0.03675800  0.08770700  0.84797100  1.0
  N  N13  1  0.96324200  0.91229300  0.15202900  1.0
  N  N14  1  0.81524000  0.64070200  0.48323500  1.0
  N  N15  1  0.18476000  0.35929800  0.51676500  1.0
  N  N16  1  0.74892100  0.50610500  0.93251000  1.0
  N  N17  1  0.25107900  0.49389500  0.06749000  1.0
  N  N18  1  0.39577800  0.89586300  0.60025500  1.0
  N  N19  1  0.60422100  0.10413700  0.39974500  1.0
  N  N20  1  0.18753800  0.78180300  0.86316200  1.0
  N  N21  1  0.81246200  0.21819700  0.13683800  1.0
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