Pr5SnBi2Se

High-Entropy Materials HEA

MP-ID: mp-3294595 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr5SnBi2Se

MP-ID

mp-3294595

Elements

Sites

Density

7.9001

g/cm³

Volume

554.98

Å³

Cell a

9.6234

Cell b

9.5790

Cell c

6.9626

α Angle

90.00

β Angle

90.00

γ Angle

120.15

Space Group

Cmcm

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
10.68	8.2828	6.9	(0,1,0)
16.60	5.3399	2.0	(1,0,1)
18.44	4.8117	1.2	(2,-1,0)
21.36	4.1606	1.9	(2,0,0)
22.46	3.9584	1.4	(2,-1,1)
22.53	3.9460	5.2	(1,1,1)
24.93	3.5715	3.4	(2,0,1)
25.59	3.4813	29.3	(0,0,2)
27.78	3.2116	5.8	(1,0,2)
28.34	3.1493	9.2	(3,-1,0)
28.44	3.1389	8.1	(2,1,0)
28.49	3.1327	2.3	(1,2,0)
31.17	2.8694	40.5	(3,-1,1)
31.26	2.8615	40.5	(2,1,1)
31.31	2.8568	71.2	(1,2,1)
31.72	2.8205	64.0	(2,-1,2)
31.78	2.8160	100.0	(1,1,2)
32.27	2.7737	36.3	(3,0,0)
32.27	2.7737	36.3	(3,-3,0)
32.43	2.7609	29.4	(0,3,0)
33.57	2.6699	6.1	(2,0,2)
33.63	2.6649	2.1	(0,2,2)
37.38	2.4059	1.2	(4,-2,0)
38.55	2.3355	2.0	(3,-1,2)

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Energy Properties

Formation Energy/atom

-1.26218

eV/atom

Energy/atom

-34.93796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9380

eV/atom

Volume/atom

30.83

Å³

c/a Ratio

0.7235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3562

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

87.3588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.569%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5255

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294595

Reference Citation

The crystal structure and related material properties of Pr5SnBi2Se were obtained from the Materials Project database (MP-ID: mp-3294595, 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_Pr5SnBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62340623
_cell_length_b   9.57900041
_cell_length_c   6.96258997
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.15346468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5SnBi2Se
_chemical_formula_sum   'Pr10 Sn2 Bi4 Se2'
_cell_volume   554.97930060
_cell_formula_units_Z   2
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  0.25778497  1.00000000  0.75000000  1.0
  Pr  Pr1  1  0.74221503  0.00000000  0.25000000  1.0
  Pr  Pr2  1  0.99548573  0.25153470  0.75000000  1.0
  Pr  Pr3  1  0.00451427  0.74846530  0.25000000  1.0
  Pr  Pr4  1  0.74395103  0.74846530  0.75000000  1.0
  Pr  Pr5  1  0.25604897  0.25153470  0.25000000  1.0
  Pr  Pr6  1  0.33675342  0.67350784  0.50000000  1.0
  Pr  Pr7  1  0.66324658  0.32649216  0.50000000  1.0
  Pr  Pr8  1  0.66324658  0.32649216  0.00000000  1.0
  Pr  Pr9  1  0.33675342  0.67350784  0.00000000  1.0
  Sn  Sn10  1  0.60554877  0.00000000  0.75000000  1.0
  Sn  Sn11  1  0.39445123  1.00000000  0.25000000  1.0
  Bi  Bi12  1  0.99858083  0.60593439  0.75000000  1.0
  Bi  Bi13  1  0.00141917  0.39406561  0.25000000  1.0
  Bi  Bi14  1  0.39264744  0.39406561  0.75000000  1.0
  Bi  Bi15  1  0.60735256  0.60593439  0.25000000  1.0
  Se  Se16  1  0.00000000  0.00000000  0.50000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.00000000  1.0

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