Yb3Pr13(TmIr3)4

High-Entropy Materials HEA

MP-ID: mp-3292328 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb3Pr13(TmIr3)4

MP-ID

mp-3292328

Elements

Sites

Density

11.0383

g/cm³

Volume

802.31

Å³

Cell a

11.0642

Cell b

11.1926

Cell c

6.4788

α Angle

89.89

β Angle

90.17

γ Angle

90.11

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
7.90	11.1925	5.2	(0,1,0)
7.99	11.0641	1.4	(1,0,0)
15.84	5.5963	37.0	(0,2,0)
16.02	5.5320	22.0	(2,0,0)
22.43	3.9630	17.4	(1,-2,-1)
22.49	3.9539	19.9	(1,2,1)
22.49	3.9527	20.5	(1,2,-1)
22.50	3.9513	19.1	(1,-2,1)
22.53	3.9467	22.1	(2,-1,-1)
22.57	3.9397	20.7	(2,1,-1)
22.58	3.9380	15.5	(2,-2,0)
22.61	3.9332	19.3	(2,-1,1)
22.61	3.9326	20.8	(2,1,1)
22.62	3.9305	14.5	(2,2,0)
25.18	3.5373	3.4	(1,-3,0)
25.21	3.5332	1.8	(1,3,0)
25.44	3.5008	1.4	(3,1,0)
27.54	3.2394	9.9	(0,0,2)
28.67	3.1133	9.0	(0,1,2)
28.69	3.1114	6.6	(1,0,-2)
28.70	3.1101	7.9	(0,1,-2)
28.72	3.1083	36.6	(1,-3,-1)
28.74	3.1064	6.1	(1,0,2)
28.77	3.1030	36.7	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.77165

eV/atom

Energy/atom

-40.16652

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-40.1665

eV/atom

Volume/atom

25.07

Å³

c/a Ratio

0.5856

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

Pr · 0.406

Element Family

Lanthanide

Solute Fraction

0.594

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2156

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1065

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5102

smaller = more stable mixing

VEC

7.531

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8769

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292328

Reference Citation

The crystal structure and related material properties of Yb3Pr13(TmIr3)4 were obtained from the Materials Project database (MP-ID: mp-3292328, 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_Yb3Pr13(TmIr3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.06415574
_cell_length_b   11.19255428
_cell_length_c   6.47883925
_cell_angle_alpha   89.89154282
_cell_angle_beta   90.17397559
_cell_angle_gamma   90.11027089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Pr13(TmIr3)4
_chemical_formula_sum   'Yb3 Pr13 Tm4 Ir12'
_cell_volume   802.30798440
_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
  Yb  Yb0  1  0.29245090  0.08344753  0.38419509  1.0
  Yb  Yb1  1  0.28952675  0.91808510  0.88480825  1.0
  Yb  Yb2  1  0.70733758  0.08423591  0.88674063  1.0
  Pr  Pr3  1  0.71151489  0.91725428  0.38809860  1.0
  Pr  Pr4  1  0.58465805  0.79443341  0.88365777  1.0
  Pr  Pr5  1  0.58445877  0.20876838  0.38241290  1.0
  Pr  Pr6  1  0.40773366  0.79623081  0.38300295  1.0
  Pr  Pr7  1  0.41249512  0.20560272  0.88284109  1.0
  Pr  Pr8  1  0.21175952  0.41000761  0.62019159  1.0
  Pr  Pr9  1  0.21285991  0.58726024  0.11951918  1.0
  Pr  Pr10  1  0.78832630  0.41119195  0.11971814  1.0
  Pr  Pr11  1  0.78778747  0.58805927  0.61740726  1.0
  Pr  Pr12  1  0.91225083  0.71274722  0.12099669  1.0
  Pr  Pr13  1  0.90788337  0.28393940  0.62633827  1.0
  Pr  Pr14  1  0.09137999  0.71403293  0.62151392  1.0
  Pr  Pr15  1  0.09127279  0.28384896  0.12680664  1.0
  Tm  Tm16  1  0.00617510  0.00130140  0.49354185  1.0
  Tm  Tm17  1  0.99921943  0.00055367  0.99303834  1.0
  Tm  Tm18  1  0.50018480  0.49990793  0.98800066  1.0
  Tm  Tm19  1  0.49860288  0.50157985  0.48847648  1.0
  Ir  Ir20  1  0.85584214  0.14537856  0.25017860  1.0
  Ir  Ir21  1  0.85852048  0.85172838  0.74575357  1.0
  Ir  Ir22  1  0.14495029  0.14814207  0.74963026  1.0
  Ir  Ir23  1  0.14497592  0.85226981  0.24574190  1.0
  Ir  Ir24  1  0.64598086  0.35540321  0.74310239  1.0
  Ir  Ir25  1  0.64596290  0.64833834  0.24432785  1.0
  Ir  Ir26  1  0.35398661  0.35435991  0.24252161  1.0
  Ir  Ir27  1  0.35217716  0.64437247  0.74245474  1.0
  Ir  Ir28  1  0.49924321  0.00060910  0.12453935  1.0
  Ir  Ir29  1  0.49995878  0.00047435  0.62755063  1.0
  Ir  Ir30  1  0.00042223  0.49828442  0.88618002  1.0
  Ir  Ir31  1  0.00009831  0.49814780  0.38670977  1.0

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