NaTh3(WN3)4

High-Entropy Materials HEA

MP-ID: mp-3296514 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

NaTh3(WN3)4

MP-ID

mp-3296514

Elements

Sites

Density

10.7283

g/cm³

Volume

251.14

Å³

Cell a

5.6086

Cell b

5.6499

Cell c

7.9297

α Angle

90.00

β Angle

90.00

γ Angle

88.10

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
11.16	7.9297	9.1	(0,0,1)
15.69	5.6468	6.1	(0,1,0)
15.81	5.6056	5.7	(1,0,0)
19.30	4.5997	5.7	(0,1,1)
19.39	4.5773	8.2	(1,0,1)
22.72	3.9139	1.0	(1,-1,0)
24.70	3.6038	7.2	(1,1,1)
25.38	3.5097	6.2	(1,-1,1)
27.49	3.2449	3.6	(0,1,2)
27.56	3.2370	3.1	(1,0,2)
31.60	2.8318	100.0	(1,1,2)
31.69	2.8234	48.5	(0,2,0)
31.93	2.8028	49.9	(2,0,0)
32.14	2.7854	94.6	(1,-1,2)
33.70	2.6598	3.7	(0,2,1)
33.91	2.6432	1.7	(0,0,3)
33.92	2.6426	1.2	(2,0,1)
36.09	2.4887	2.1	(1,-2,0)
36.25	2.4781	1.4	(2,-1,0)
36.95	2.4326	1.1	(1,2,1)
37.11	2.4227	1.3	(2,1,1)
37.57	2.3939	1.9	(0,1,3)
37.62	2.3908	1.0	(1,0,3)
37.89	2.3745	1.2	(1,-2,1)

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Energy Properties

Formation Energy/atom

-1.15839

eV/atom

Energy/atom

-28.10870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1087

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.4138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.1912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7188

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfona

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296514

Reference Citation

The crystal structure and related material properties of NaTh3(WN3)4 were obtained from the Materials Project database (MP-ID: mp-3296514, 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_NaTh3(WN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60862977
_cell_length_b   5.64988548
_cell_length_c   7.92966956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.10156918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTh3(WN3)4
_chemical_formula_sum   'Na1 Th3 W4 N12'
_cell_volume   251.13836886
_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
  Na  Na0  1  0.48317289  0.50479409  0.25000000  1.0
  Th  Th1  1  0.99539981  0.01645972  0.25000000  1.0
  Th  Th2  1  0.48926637  0.44451167  0.75000000  1.0
  Th  Th3  1  0.99230341  0.96130523  0.75000000  1.0
  W  W4  1  0.97459835  0.48884621  0.00929361  1.0
  W  W5  1  0.48406066  0.97444195  0.49667205  1.0
  W  W6  1  0.97459835  0.48884621  0.49070639  1.0
  W  W7  1  0.48406066  0.97444195  0.00332795  1.0
  N  N8  1  0.44691324  0.97944729  0.25000000  1.0
  N  N9  1  0.05914920  0.50917897  0.25000000  1.0
  N  N10  1  0.57720354  0.03256964  0.75000000  1.0
  N  N11  1  0.92964236  0.52038443  0.75000000  1.0
  N  N12  1  0.81751054  0.82001961  0.02213165  1.0
  N  N13  1  0.71850334  0.30132764  0.46957668  1.0
  N  N14  1  0.21578088  0.21247660  0.53173082  1.0
  N  N15  1  0.30302082  0.71856247  0.95190487  1.0
  N  N16  1  0.21578088  0.21247660  0.96826918  1.0
  N  N17  1  0.30302082  0.71856247  0.54809513  1.0
  N  N18  1  0.81751054  0.82001961  0.47786835  1.0
  N  N19  1  0.71850334  0.30132764  0.03042332  1.0

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