Pr3Y7C4I15

High-Entropy Materials HEA

MP-ID: mp-3292735 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Pr3Y7C4I15

MP-ID

mp-3292735

Elements

Sites

Density

5.1401

g/cm³

Volume

968.10

Å³

Cell a

9.6118

Cell b

10.4282

Cell c

11.5308

α Angle

93.02

β Angle

114.12

γ Angle

109.74

Space Group

Point Group

Crystal System

Triclinic

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
8.62	10.2617	14.8	(0,0,1)
9.24	9.5704	3.1	(0,1,0)
10.43	8.4776	6.2	(1,0,-1)
10.97	8.0622	7.6	(1,0,0)
11.16	7.9319	4.3	(0,1,-1)
11.22	7.8850	1.1	(1,-1,0)
12.24	7.2294	1.4	(1,-1,-1)
13.98	6.3328	1.4	(0,1,1)
15.48	5.7231	1.5	(1,1,-1)
15.71	5.6401	2.0	(1,0,-2)
15.86	5.5878	2.5	(1,-1,1)
16.79	5.2816	1.0	(1,0,1)
18.00	4.9281	3.0	(1,-1,-2)
18.51	4.7928	2.0	(1,1,-2)
19.07	4.6530	3.7	(1,-2,-1)
19.67	4.5129	4.4	(2,0,-1)
20.25	4.3845	3.2	(2,-1,0)
20.96	4.2388	1.1	(2,0,-2)
21.39	4.1543	2.8	(0,1,2)
22.05	4.0311	3.2	(2,0,0)
22.42	3.9660	1.4	(0,2,-2)
23.01	3.8644	1.4	(1,-1,2)
23.19	3.8362	1.5	(1,0,-3)
24.00	3.7075	5.0	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-1.39290

eV/atom

Energy/atom

-23.41277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4128

eV/atom

Volume/atom

33.38

Å³

c/a Ratio

1.1997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3570

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1920

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9104

J/mol·K

Ω Parameter

0.9183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6877

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.885

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8599

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292735

Reference Citation

The crystal structure and related material properties of Pr3Y7C4I15 were obtained from the Materials Project database (MP-ID: mp-3292735, 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_Pr3Y7C4I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61180224
_cell_length_b   10.42821315
_cell_length_c   11.53078473
_cell_angle_alpha   93.01743652
_cell_angle_beta   114.11839291
_cell_angle_gamma   109.74343357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Y7C4I15
_chemical_formula_sum   'Pr3 Y7 C4 I15'
_cell_volume   968.10184892
_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  0.70474386  0.56800817  0.04405451  1.0
  Pr  Pr1  1  0.29447460  0.43316112  0.95562223  1.0
  Pr  Pr2  1  0.66154346  0.25532558  0.83607782  1.0
  Y  Y3  1  0.59039921  0.54037804  0.33852971  1.0
  Y  Y4  1  0.34936256  0.74194295  0.16295582  1.0
  Y  Y5  1  0.76905391  0.87463869  0.25340350  1.0
  Y  Y6  1  0.52663144  0.18644958  0.10037145  1.0
  Y  Y7  1  0.23378415  0.12358591  0.74848789  1.0
  Y  Y8  1  0.40681973  0.45919504  0.66074956  1.0
  Y  Y9  1  0.47445480  0.81489405  0.89931594  1.0
  C  C10  1  0.48056457  0.29647867  0.93810370  1.0
  C  C11  1  0.51776973  0.70663171  0.06285048  1.0
  C  C12  1  0.45212211  0.36179175  0.83130336  1.0
  C  C13  1  0.54533068  0.63909398  0.16898572  1.0
  I  I14  1  0.21416675  0.90675223  0.93899793  1.0
  I  I15  1  0.10916669  0.19292784  0.47546895  1.0
  I  I16  1  0.16254498  0.56433556  0.69759955  1.0
  I  I17  1  0.39756587  0.96472717  0.65031655  1.0
  I  I18  1  0.70444790  0.73971899  0.81102732  1.0
  I  I19  1  0.29372692  0.25940978  0.18690232  1.0
  I  I20  1  0.83656895  0.43577219  0.30279538  1.0
  I  I21  1  0.88754088  0.80572875  0.52610076  1.0
  I  I22  1  0.35395939  0.62514108  0.40993741  1.0
  I  I23  1  0.05425721  0.84174771  0.22455640  1.0
  I  I24  1  0.79064850  0.09149251  0.06899375  1.0
  I  I25  1  0.64249305  0.37987524  0.58202065  1.0
  I  I26  1  0.94820253  0.15806184  0.77654318  1.0
  I  I27  1  0.58997498  0.02447873  0.34311689  1.0
  I  I28  1  0.00767860  0.50825315  0.00481028  1.0

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