Pr8Mo3WC8

High-Entropy Materials HEA

MP-ID: mp-3292280 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr8Mo3WC8

MP-ID

mp-3292280

Elements

Sites

Density

7.8442

g/cm³

Volume

358.81

Å³

Cell a

5.8418

Cell b

5.8418

Cell c

10.5143

α Angle

90.00

β Angle

90.00

γ Angle

89.94

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.41	10.5143	3.7	(0,0,1)
15.17	5.8418	2.2	(1,0,0)
16.86	5.2572	1.2	(0,0,2)
17.37	5.1065	3.5	(1,0,1)
21.50	4.1329	2.2	(1,1,0)
21.52	4.1286	6.6	(1,-1,0)
22.76	3.9078	1.9	(1,0,2)
23.12	3.8464	5.8	(1,1,1)
23.14	3.8430	3.7	(1,-1,1)
29.73	3.0054	42.7	(1,0,3)
30.61	2.9209	78.1	(2,0,0)
33.53	2.6730	96.3	(1,1,3)
33.54	2.6719	100.0	(1,-1,3)
34.11	2.6286	2.7	(0,0,4)
34.31	2.6136	52.1	(2,1,0)
34.34	2.6114	47.9	(2,-1,0)
35.15	2.5533	1.1	(2,0,2)
35.42	2.5344	1.8	(2,-1,1)
43.18	2.0952	13.2	(2,1,3)
43.20	2.0941	8.2	(2,-1,3)
43.81	2.0664	10.0	(2,2,0)
43.86	2.0643	12.1	(2,-2,0)
45.86	1.9786	1.0	(1,0,5)
46.48	1.9539	5.4	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.25678

eV/atom

Energy/atom

-22.47645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4765

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.7999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

1.2186

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.504%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6532

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfige

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292280

Reference Citation

The crystal structure and related material properties of Pr8Mo3WC8 were obtained from the Materials Project database (MP-ID: mp-3292280, 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_Pr8Mo3WC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84177101
_cell_length_b   5.84177101
_cell_length_c   10.51432679
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.94091321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8Mo3WC8
_chemical_formula_sum   'Pr8 Mo3 W1 C8'
_cell_volume   358.81475873
_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
  Pr  Pr0  1  0.30322892  0.69540907  0.15607766  1.0
  Pr  Pr1  1  0.69540907  0.30322892  0.84392234  1.0
  Pr  Pr2  1  0.80336696  0.80336696  0.34408006  1.0
  Pr  Pr3  1  0.19690575  0.19690575  0.65552758  1.0
  Pr  Pr4  1  0.69540907  0.30322892  0.15607766  1.0
  Pr  Pr5  1  0.30322892  0.69540907  0.84392234  1.0
  Pr  Pr6  1  0.19690575  0.19690575  0.34447242  1.0
  Pr  Pr7  1  0.80336696  0.80336696  0.65591994  1.0
  Mo  Mo8  1  0.67596806  0.32486290  0.50000000  1.0
  Mo  Mo9  1  0.32486290  0.67596806  0.50000000  1.0
  Mo  Mo10  1  0.82312314  0.82312314  0.00000000  1.0
  W  W11  1  0.17595077  0.17595077  0.00000000  1.0
  C  C12  1  0.00151268  0.00151268  0.85987395  1.0
  C  C13  1  0.50015968  0.50015968  0.64056654  1.0
  C  C14  1  0.50015968  0.50015968  0.35943346  1.0
  C  C15  1  0.49792833  0.00136911  0.00000000  1.0
  C  C16  1  0.49995837  0.99967420  0.50000000  1.0
  C  C17  1  0.00136911  0.49792833  0.00000000  1.0
  C  C18  1  0.99967420  0.49995837  0.50000000  1.0
  C  C19  1  0.00151268  0.00151268  0.14012605  1.0

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