YbCeB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3252581 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbCeB4Ir5

MP-ID

mp-3252581

Elements

Sites

Density

14.2362

g/cm³

Volume

153.67

Å³

Cell a

7.5047

Cell b

6.3100

Cell c

5.6312

α Angle

77.65

β Angle

55.22

γ Angle

47.14

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.61	5.6756	4.8	(1,1,0)
18.07	4.9099	14.5	(1,0,1)
23.96	3.7133	3.6	(2,1,1)
30.05	2.9735	45.8	(2,2,1)
31.53	2.8378	20.0	(2,2,0)
32.47	2.7573	2.3	(0,1,1)
36.22	2.4801	1.2	(1,2,1)
36.57	2.4570	48.8	(3,2,1)
36.60	2.4550	52.3	(2,0,2)
37.41	2.4041	100.0	(1,-1,0)
39.92	2.2584	25.3	(3,2,2)
40.02	2.2532	1.0	(3,1,2)
44.11	2.0529	6.4	(3,3,1)
45.89	1.9776	14.3	(2,3,1)
45.89	1.9776	14.3	(2,1,-1)
48.09	1.8919	2.1	(3,3,0)
49.07	1.8566	14.0	(4,2,2)
49.70	1.8344	13.2	(1,3,0)
49.70	1.8344	13.2	(3,1,0)
49.73	1.8335	2.2	(2,-1,1)
51.73	1.7671	4.7	(4,3,2)
51.79	1.7654	3.2	(4,3,1)
55.27	1.6621	8.7	(4,2,3)
56.44	1.6305	8.0	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.78999

eV/atom

Energy/atom

-33.38564

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-33.3856

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

0.7504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.0618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3995

smaller = more stable mixing

VEC

6.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252581

Reference Citation

The crystal structure and related material properties of YbCeB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3252581, 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_YbCeB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50466444
_cell_length_b   6.30994594
_cell_length_c   5.63115909
_cell_angle_alpha   77.64515158
_cell_angle_beta   55.21827158
_cell_angle_gamma   47.13657141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCeB4Ir5
_chemical_formula_sum   'Yb1 Ce1 B4 Ir5'
_cell_volume   153.67432933
_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  0.35666453  0.35666553  0.64333547  1.0
  Ce  Ce1  1  0.63573902  0.63574002  0.36426098  1.0
  B  B2  1  0.29212806  0.97254962  0.02745038  1.0
  B  B3  1  0.02768262  0.71203863  0.28796137  1.0
  B  B4  1  0.97254962  0.29212806  0.70787194  1.0
  B  B5  1  0.71203863  0.02768262  0.97231738  1.0
  Ir  Ir6  1  0.00082964  0.00082964  0.99917036  1.0
  Ir  Ir7  1  0.49942146  0.49942146  0.00057854  1.0
  Ir  Ir8  1  0.25176198  0.25176198  0.24823902  1.0
  Ir  Ir9  1  0.99942146  0.99942146  0.50057854  1.0
  Ir  Ir10  1  0.75176098  0.75176198  0.74823902  1.0

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