Pr3ZnBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294901 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

Pr3ZnBr3

MP-ID

mp-3294901

Elements

Sites

Density

5.4825

g/cm³

Volume

881.80

Å³

Cell a

10.4632

Cell b

10.4632

Cell c

10.4632

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
10.35	8.5432	19.5	(1,0,0)
17.98	4.9324	7.6	(2,0,-1)
23.28	3.8206	5.1	(2,1,-1)
25.54	3.4877	1.9	(1,-3,1)
25.54	3.4877	1.9	(3,-1,-1)
27.63	3.2290	16.2	(3,0,-1)
29.57	3.0205	100.0	(2,2,-2)
31.41	2.8477	3.9	(3,0,0)
34.83	2.5759	8.4	(4,-1,-1)
37.97	2.3695	5.1	(4,0,-1)
42.32	2.1358	73.2	(4,0,0)
43.69	2.0720	2.0	(4,1,-1)
46.32	1.9599	1.7	(5,0,-3)
48.85	1.8643	2.2	(5,0,-1)
50.08	1.8214	2.1	(5,1,-3)
51.29	1.7814	2.5	(5,1,-2)
52.47	1.7439	25.3	(6,-2,-2)
53.64	1.7086	1.4	(4,-3,3)
55.92	1.6441	6.4	(6,-1,-1)
60.32	1.5344	5.5	(6,0,-1)
61.39	1.5102	11.5	(4,4,-4)
62.45	1.4872	1.5	(6,1,-2)
66.58	1.4045	1.0	(7,0,-3)
69.60	1.3508	31.0	(6,2,-2)

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Energy Properties

Formation Energy/atom

-1.39741

eV/atom

Energy/atom

-20.95443

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9544

eV/atom

Volume/atom

31.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8583

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.429

Related Tasks

Related computation task IDs (1)

aaahfmcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294901

Reference Citation

The crystal structure and related material properties of Pr3ZnBr3 were obtained from the Materials Project database (MP-ID: mp-3294901, 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_Pr3ZnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46319797
_cell_length_b   10.46319830
_cell_length_c   10.46319784
_cell_angle_alpha   109.47121975
_cell_angle_beta   109.47122038
_cell_angle_gamma   109.47122026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3ZnBr3
_chemical_formula_sum   'Pr12 Zn4 Br12'
_cell_volume   881.80275866
_cell_formula_units_Z   4
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  0.48671669  0.49335834  0.24335834  1.0
  Pr  Pr1  1  0.75000000  0.24335834  0.25664166  1.0
  Pr  Pr2  1  0.75000000  0.00664166  0.49335834  1.0
  Pr  Pr3  1  0.24335834  0.48671669  0.49335834  1.0
  Pr  Pr4  1  0.25664166  0.75000000  0.24335834  1.0
  Pr  Pr5  1  0.01328331  0.25664166  0.00664166  1.0
  Pr  Pr6  1  0.00664166  0.01328331  0.25664166  1.0
  Pr  Pr7  1  0.49335834  0.75000000  0.00664166  1.0
  Pr  Pr8  1  0.49335834  0.24335834  0.48671669  1.0
  Pr  Pr9  1  0.00664166  0.49335834  0.75000000  1.0
  Pr  Pr10  1  0.25664166  0.00664166  0.01328331  1.0
  Pr  Pr11  1  0.24335834  0.25664166  0.75000000  1.0
  Zn  Zn12  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn13  1  0.50000000  0.00000000  0.25000000  1.0
  Zn  Zn14  1  0.00000000  0.25000000  0.50000000  1.0
  Zn  Zn15  1  0.25000000  0.50000000  0.00000000  1.0
  Br  Br16  1  0.25000000  0.75787927  0.74212073  1.0
  Br  Br17  1  0.51575754  0.50787927  0.75787927  1.0
  Br  Br18  1  0.98424246  0.74212073  0.99212073  1.0
  Br  Br19  1  0.74212073  0.25000000  0.75787927  1.0
  Br  Br20  1  0.99212073  0.98424246  0.74212073  1.0
  Br  Br21  1  0.25000000  0.99212073  0.50787927  1.0
  Br  Br22  1  0.75787927  0.51575754  0.50787927  1.0
  Br  Br23  1  0.50787927  0.25000000  0.99212073  1.0
  Br  Br24  1  0.75787927  0.74212073  0.25000000  1.0
  Br  Br25  1  0.74212073  0.99212073  0.98424246  1.0
  Br  Br26  1  0.99212073  0.50787927  0.25000000  1.0
  Br  Br27  1  0.50787927  0.75787927  0.51575754  1.0

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