Ca3W3N5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Ca3W3N5

MP-ID

mp-1029782

Elements

Sites

Density

7.3133

g/cm³

Volume

336.86

Å³

Cell a

5.7249

Cell b

8.2115

Cell c

8.2953

α Angle

109.81

β Angle

102.78

γ Angle

103.56

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.4490

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

108.798

GPa

G_VRH

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

N-rich Multi-Component

Matrix Element

N · 0.455

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7050

Homogeneous Poisson ν

0.3010

Debye Temperature

349.9

Sound Velocity

2,919.0

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (2)

aaacgpln aaadyuyd

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

3D Crystal Structure Rendering

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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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