Pr7SBr12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296976 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr7SBr12

MP-ID

mp-3296976

Elements

Sites

Density

4.9523

g/cm³

Volume

663.00

Å³

Cell a

9.3349

Cell b

9.3349

Cell c

9.3349

α Angle

107.75

β Angle

107.75

γ Angle

107.75

Space Group

R-3

Point Group

-3

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
11.08	7.9889	7.6	(1,0,0)
11.74	7.5403	26.2	(1,0,-1)
16.16	5.4835	7.8	(1,1,-1)
18.84	4.7096	1.8	(1,1,0)
20.02	4.4348	7.8	(2,0,-1)
20.40	4.3534	2.5	(2,-1,-1)
22.26	3.9945	1.2	(0,0,2)
22.26	3.9945	2.3	(2,0,0)
23.60	3.7702	2.4	(2,0,-2)
25.23	3.5298	5.1	(2,1,-1)
26.14	3.4096	6.6	(2,1,-2)
29.05	3.0738	11.0	(2,1,0)
29.05	3.0738	2.3	(1,2,0)
30.37	2.9432	100.0	(3,0,-1)
31.14	2.8725	7.7	(3,0,-2)
31.39	2.8500	1.7	(3,-1,-2)
32.66	2.7418	2.0	(2,2,-2)
34.82	2.5767	4.2	(3,1,-2)
34.82	2.5767	1.0	(1,3,-2)
35.50	2.5288	4.5	(3,-2,-2)
35.50	2.5288	2.3	(2,2,-3)
36.24	2.4788	2.6	(2,1,1)
37.51	2.3976	7.1	(3,1,-3)
38.82	2.3200	1.4	(4,-1,-1)

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Energy Properties

Formation Energy/atom

-2.03275

eV/atom

Energy/atom

-20.68117

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6812

eV/atom

Volume/atom

33.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8628

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Br-rich Multi-Component

Matrix Element

Br · 0.600

Related Tasks

Related computation task IDs (1)

aaahfpeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296976

Reference Citation

The crystal structure and related material properties of Pr7SBr12 were obtained from the Materials Project database (MP-ID: mp-3296976, 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_Pr7SBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33485242
_cell_length_b   9.33485184
_cell_length_c   9.33485277
_cell_angle_alpha   107.75467703
_cell_angle_beta   107.75468491
_cell_angle_gamma   107.75469121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7SBr12
_chemical_formula_sum   'Pr7 S1 Br12'
_cell_volume   662.99510350
_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  0.96223097  0.88728664  0.67888887  1.0
  Pr  Pr1  1  0.03776903  0.11271336  0.32111113  1.0
  Pr  Pr2  1  0.11271336  0.32111113  0.03776903  1.0
  Pr  Pr3  1  0.32111113  0.03776903  0.11271336  1.0
  Pr  Pr4  1  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr5  1  0.88728664  0.67888887  0.96223097  1.0
  Pr  Pr6  1  0.67888887  0.96223097  0.88728664  1.0
  S  S7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.52124338  0.60740312  0.84574112  1.0
  Br  Br9  1  0.47875662  0.39259688  0.15425888  1.0
  Br  Br10  1  0.31323067  0.92275116  0.77199248  1.0
  Br  Br11  1  0.39259688  0.15425888  0.47875662  1.0
  Br  Br12  1  0.92275116  0.77199248  0.31323067  1.0
  Br  Br13  1  0.68676933  0.07724884  0.22800752  1.0
  Br  Br14  1  0.07724884  0.22800752  0.68676933  1.0
  Br  Br15  1  0.77199248  0.31323067  0.92275116  1.0
  Br  Br16  1  0.22800752  0.68676933  0.07724884  1.0
  Br  Br17  1  0.84574112  0.52124338  0.60740312  1.0
  Br  Br18  1  0.15425888  0.47875662  0.39259688  1.0
  Br  Br19  1  0.60740312  0.84574112  0.52124338  1.0

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