Pr2CrSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077938 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr2CrSe4

MP-ID

mp-1077938

Elements

Sites

Density

5.5611

g/cm³

Volume

193.99

Å³

Cell a

4.1769

Cell b

7.4608

Cell c

7.5217

α Angle

119.20

β Angle

106.12

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.90	6.3720	5.7	(0,1,-1)
14.23	6.2248	32.8	(0,0,1)
23.85	3.7302	11.7	(0,2,-1)
24.42	3.6446	22.2	(1,1,-1)
24.44	3.6417	3.5	(0,1,1)
24.65	3.6116	12.5	(0,1,-2)
28.01	3.1860	52.5	(0,2,-2)
28.32	3.1517	100.0	(1,-1,-1)
28.44	3.1386	1.1	(1,1,-2)
30.36	2.9439	24.0	(1,0,-2)
32.94	2.7195	10.0	(1,-2,0)
36.79	2.4432	1.2	(0,3,-1)
36.93	2.4341	1.2	(0,3,-2)
37.45	2.4014	16.9	(0,2,1)
37.83	2.3784	14.1	(0,2,-3)
37.93	2.3724	21.6	(1,-1,-2)
37.99	2.3688	7.3	(0,1,2)
38.11	2.3613	43.6	(1,1,-3)
38.22	2.3550	2.6	(0,1,-3)
38.84	2.3188	11.1	(1,-2,-1)
39.11	2.3032	14.5	(1,2,-3)
42.18	2.1424	14.7	(0,3,0)
42.26	2.1388	7.7	(1,0,-3)
42.30	2.1368	48.2	(1,3,-2)

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Energy Properties

Formation Energy/atom

-1.59586

eV/atom

Energy/atom

-6.34266

eV/atom

Energy above Hull

0.1447

eV/atom

Uncorrected Energy

-6.0730

eV/atom

Volume/atom

27.71

Å³

c/a Ratio

1.8008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6367

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.412

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmqxp aaaeulbf aaaeyunl aaaezyja aaafjguv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077938

Reference Citation

The crystal structure and related material properties of Pr2CrSe4 were obtained from the Materials Project database (MP-ID: mp-1077938, 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_Pr2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17694400
_cell_length_b   7.46080798
_cell_length_c   7.52169978
_cell_angle_alpha   119.20029728
_cell_angle_beta   106.12057066
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2CrSe4
_chemical_formula_sum   'Pr2 Cr1 Se4'
_cell_volume   193.98676158
_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  0.71863500  0.71221800  0.43727000  1.0
  Pr  Pr1  1  0.28136500  0.28778200  0.56273000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.62581200  0.99462000  0.25162400  1.0
  Se  Se4  1  0.37418800  0.00538000  0.74837600  1.0
  Se  Se5  1  0.89242000  0.60004500  0.78484000  1.0
  Se  Se6  1  0.10758000  0.39995500  0.21516000  1.0

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