Pr10C4I15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293552 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pr10C4I15

MP-ID

mp-3293552

Elements

Sites

Density

5.3918

g/cm³

Volume

1,035.00

Å³

Cell a

9.8014

Cell b

10.6989

Cell c

11.8116

α Angle

93.68

β Angle

114.32

γ Angle

109.41

Space Group

P-1

Point Group

-1

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
8.45	10.4643	15.6	(0,0,1)
9.01	9.8110	1.8	(0,1,0)
10.19	8.6843	10.8	(1,0,-1)
10.78	8.2071	12.5	(1,0,0)
10.82	8.1751	4.5	(0,1,-1)
10.99	8.0485	1.8	(1,-1,0)
12.01	7.3704	3.5	(1,-1,-1)
13.74	6.4443	3.5	(0,1,1)
15.06	5.8835	2.3	(1,1,-1)
15.33	5.7796	2.4	(1,0,-2)
15.53	5.7045	3.2	(1,-1,1)
16.51	5.3684	1.7	(1,0,1)
16.95	5.2322	1.5	(0,0,2)
17.66	5.0224	1.9	(1,-1,-2)
17.96	4.9382	3.3	(1,1,-2)
18.09	4.9046	1.3	(0,2,-1)
18.68	4.7492	2.2	(1,-2,-1)
19.26	4.6087	3.1	(2,0,-1)
19.35	4.5864	1.2	(1,-2,1)
19.89	4.4642	3.1	(2,-1,0)
21.03	4.2245	3.2	(0,1,2)
21.66	4.1035	1.4	(2,0,0)
22.09	4.0243	1.4	(2,-2,0)
22.54	3.9440	2.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.41022

eV/atom

Energy/atom

-25.62432

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6243

eV/atom

Volume/atom

35.69

Å³

c/a Ratio

1.2051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9814

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1591

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7171

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8933

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.477

Family

Interstitial Alloy

Matrix Element

I · 0.517

Related Tasks

Related computation task IDs (1)

aaahfkdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293552

Reference Citation

The crystal structure and related material properties of Pr10C4I15 were obtained from the Materials Project database (MP-ID: mp-3293552, 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_Pr10C4I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80140903
_cell_length_b   10.69893063
_cell_length_c   11.81164412
_cell_angle_alpha   93.68393888
_cell_angle_beta   114.32409936
_cell_angle_gamma   109.40548942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10C4I15
_chemical_formula_sum   'Pr10 C4 I15'
_cell_volume   1034.99887745
_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  0.59715298  0.54037096  0.34303899  1.0
  Pr  Pr1  1  0.34327344  0.74515698  0.16449533  1.0
  Pr  Pr2  1  0.77797440  0.88478956  0.25779639  1.0
  Pr  Pr3  1  0.52866557  0.18599103  0.10372061  1.0
  Pr  Pr4  1  0.22202560  0.11521044  0.74220361  1.0
  Pr  Pr5  1  0.40284702  0.45962904  0.65696101  1.0
  Pr  Pr6  1  0.47133443  0.81400897  0.89627939  1.0
  Pr  Pr7  1  0.70513791  0.56777048  0.04458213  1.0
  Pr  Pr8  1  0.29486209  0.43222952  0.95541787  1.0
  Pr  Pr9  1  0.65672656  0.25484302  0.83550467  1.0
  C  C10  1  0.48224071  0.30065743  0.93783125  1.0
  C  C11  1  0.51775929  0.69934257  0.06216875  1.0
  C  C12  1  0.45298054  0.36274675  0.83433192  1.0
  C  C13  1  0.54701946  0.63725325  0.16566808  1.0
  I  I14  1  0.20592342  0.90550944  0.93740419  1.0
  I  I15  1  0.10273512  0.18792647  0.46681033  1.0
  I  I16  1  0.14926357  0.55470479  0.70151517  1.0
  I  I17  1  0.40777321  0.96973918  0.64765874  1.0
  I  I18  1  0.71609321  0.73578814  0.82107118  1.0
  I  I19  1  0.28390679  0.26421186  0.17892882  1.0
  I  I20  1  0.85073643  0.44529521  0.29848483  1.0
  I  I21  1  0.89726488  0.81207353  0.53318967  1.0
  I  I22  1  0.35867306  0.63085800  0.41424856  1.0
  I  I23  1  0.05453773  0.83400708  0.21975780  1.0
  I  I24  1  0.79407658  0.09449056  0.06259581  1.0
  I  I25  1  0.64132694  0.36914200  0.58575144  1.0
  I  I26  1  0.94546227  0.16599292  0.78024220  1.0
  I  I27  1  0.59222679  0.03026082  0.35234126  1.0
  I  I28  1  0.00000000  0.50000000  0.00000000  1.0

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