Sc2UP3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249523 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sc2UP3

MP-ID

mp-3249523

Elements

Sites

Density

5.7656

g/cm³

Volume

121.21

Å³

Cell a

6.6788

Cell b

6.6788

Cell c

6.6788

α Angle

146.71

β Angle

131.58

γ Angle

60.03

Space Group

Immm

Point Group

mmm

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
15.32	5.7832	71.1	(1,1,-1)
17.92	4.9509	100.0	(1,0,0)
24.51	3.6324	51.9	(0,1,0)
28.31	3.1529	55.4	(2,1,-1)
28.46	3.1367	27.3	(1,-1,0)
28.46	3.1367	27.3	(0,0,1)
30.93	2.8916	15.5	(2,2,-2)
32.47	2.7573	41.6	(2,0,-1)
32.47	2.7573	13.9	(1,1,-2)
32.69	2.7391	64.9	(1,-1,1)
32.98	2.7158	63.2	(1,2,-1)
32.98	2.7157	63.2	(2,1,-2)
36.29	2.4754	19.1	(2,0,0)
41.28	2.1870	14.1	(1,-2,1)
41.28	2.1870	14.1	(1,0,1)
42.42	2.1311	15.1	(3,2,-2)
42.52	2.1261	16.7	(3,1,-2)
42.52	2.1260	5.6	(2,2,-3)
45.62	1.9885	11.2	(3,1,-1)
45.84	1.9796	5.0	(2,3,-2)
45.84	1.9796	5.0	(3,2,-3)
47.13	1.9285	45.3	(0,3,-2)
47.13	1.9285	45.3	(2,1,0)
47.15	1.9277	22.4	(3,3,-3)

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Energy Properties

Formation Energy/atom

-1.54224

eV/atom

Energy/atom

-23.16645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1665

eV/atom

Volume/atom

20.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4117

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.658

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahcwzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249523

Reference Citation

The crystal structure and related material properties of Sc2UP3 were obtained from the Materials Project database (MP-ID: mp-3249523, 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_Sc2UP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67884366
_cell_length_b   6.67884383
_cell_length_c   6.67884298
_cell_angle_alpha   146.71154037
_cell_angle_beta   131.57661649
_cell_angle_gamma   60.03050620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2UP3
_chemical_formula_sum   'Sc2 U1 P3'
_cell_volume   121.21118068
_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
  Sc  Sc0  1  0.66464640  0.66464640  1.00000000  1.0
  Sc  Sc1  1  0.33535360  0.33535360  0.00000000  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.50000000  0.00000000  0.50000000  1.0
  P  P4  1  0.17315871  0.67315871  0.50000000  1.0
  P  P5  1  0.82684129  0.32684129  0.50000000  1.0

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