Sc2PSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202130 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2PSe

MP-ID

mp-3202130

Elements

Sites

Density

4.2103

g/cm³

Volume

78.82

Å³

Cell a

6.6829

Cell b

6.6829

Cell c

6.6829

α Angle

33.01

β Angle

33.01

γ Angle

33.01

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.03	6.3131	10.4	(1,1,1)
27.53	3.2397	11.5	(0,1,0)
27.53	3.2397	5.8	(1,0,0)
28.27	3.1565	1.2	(2,2,2)
28.74	3.1063	2.4	(1,1,0)
33.17	2.7008	100.0	(1,2,1)
33.17	2.7008	50.0	(2,1,1)
36.17	2.4831	10.2	(2,1,2)
36.17	2.4831	5.1	(2,2,1)
42.98	2.1044	4.7	(3,3,3)
47.31	1.9213	49.2	(3,3,2)
47.92	1.8985	50.8	(1,0,-1)
50.18	1.8180	2.7	(2,0,1)
56.15	1.6379	2.4	(1,1,-1)
56.57	1.6269	1.1	(3,1,2)
58.48	1.5783	7.7	(4,4,4)
59.52	1.5531	25.1	(2,2,0)
61.48	1.5082	2.1	(1,3,1)
61.48	1.5082	1.1	(3,1,1)
66.31	1.4096	1.2	(3,2,4)
66.31	1.4096	4.9	(4,2,3)
66.31	1.4096	1.2	(4,3,2)
69.62	1.3504	9.8	(2,4,2)
69.62	1.3504	4.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-1.82883

eV/atom

Energy/atom

-13.35648

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3565

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5208

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202130

Reference Citation

The crystal structure and related material properties of Sc2PSe were obtained from the Materials Project database (MP-ID: mp-3202130, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sc2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68284888
_cell_length_b   6.68284918
_cell_length_c   6.68284956
_cell_angle_alpha   33.00739962
_cell_angle_beta   33.00739795
_cell_angle_gamma   33.00740028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PSe
_chemical_formula_sum   'Sc2 P1 Se1'
_cell_volume   78.81853421
_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  0.24197464  0.24197464  0.24197464  1.0
  Sc  Sc1  1  0.75802536  0.75802536  0.75802536  1.0
  P  P2  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se3  1  0.00000000  0.00000000  0.00000000  1.0

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