Pr3NdSiSe3

High-Entropy Materials HEA

MP-ID: mp-3252116 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr3NdSiSe3

MP-ID

mp-3252116

Elements

Sites

Density

6.2533

g/cm³

Volume

220.92

Å³

Cell a

7.4206

Cell b

7.4206

Cell c

7.4206

α Angle

132.05

β Angle

132.03

γ Angle

70.16

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
14.59	6.0724	1.6	(1,1,-1)
16.41	5.4031	1.7	(1,0,0)
20.83	4.2650	1.9	(1,-1,0)
25.52	3.4902	73.2	(1,1,0)
26.52	3.3616	3.4	(2,1,-1)
26.52	3.3611	3.5	(1,2,-1)
29.42	3.0362	100.0	(2,2,-2)
29.61	3.0165	99.8	(1,-1,1)
29.63	3.0151	99.7	(1,-1,-1)
40.17	2.2450	1.8	(2,1,0)
40.18	2.2445	2.3	(1,2,0)
42.23	2.1399	74.2	(3,1,-1)
42.24	2.1394	37.1	(1,3,-1)
42.24	2.1394	37.1	(3,1,-3)
42.39	2.1325	74.6	(2,-2,0)
49.87	1.8287	2.8	(3,3,-2)
49.87	1.8287	8.5	(4,2,-3)
50.12	1.8200	6.1	(2,0,1)
50.12	1.8200	6.1	(1,-3,2)
50.14	1.8194	12.1	(1,-3,0)
52.43	1.7451	78.6	(2,2,0)
55.08	1.6674	1.1	(4,3,-3)
55.08	1.6673	1.3	(3,4,-3)
61.04	1.5181	11.8	(4,4,-4)

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Energy Properties

Formation Energy/atom

-1.86417

eV/atom

Energy/atom

-23.03146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0315

eV/atom

Volume/atom

27.61

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

Pr · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

4.7391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.132%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6583

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdavk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252116

Reference Citation

The crystal structure and related material properties of Pr3NdSiSe3 were obtained from the Materials Project database (MP-ID: mp-3252116, 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_Pr3NdSiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42054727
_cell_length_b   7.42054752
_cell_length_c   7.42054672
_cell_angle_alpha   132.05255721
_cell_angle_beta   132.02909010
_cell_angle_gamma   70.16455735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3NdSiSe3
_chemical_formula_sum   'Pr3 Nd1 Si1 Se3'
_cell_volume   220.91549093
_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  0.24148836  0.24148836  1.00000000  1.0
  Pr  Pr1  1  0.75851164  0.75851164  0.00000000  1.0
  Pr  Pr2  1  0.00000000  0.50000100  0.50000100  1.0
  Nd  Nd3  1  0.50000100  0.00000000  0.50000100  1.0
  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se5  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se6  1  0.74878970  0.24879070  0.49999900  1.0
  Se  Se7  1  0.25120930  0.75120830  0.49999900  1.0

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