YbCe(BIr)8

High-Entropy Materials HEA

MP-ID: mp-3294686 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

YbCe(BIr)8

MP-ID

mp-3294686

Elements

Sites

Density

13.9312

g/cm³

Volume

230.93

Å³

Cell a

3.9745

Cell b

7.6225

Cell c

7.6225

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
16.45	5.3899	17.7	(0,1,1)
25.27	3.5242	3.5	(1,1,0)
27.89	3.1989	21.6	(1,1,1)
32.55	2.7509	5.3	(1,2,0)
33.24	2.6950	1.5	(0,2,2)
34.67	2.5875	100.0	(1,2,1)
37.30	2.4104	61.4	(0,3,1)
40.44	2.2305	25.6	(1,2,2)
43.93	2.0610	12.5	(1,3,1)
45.65	1.9873	2.3	(2,0,0)
47.27	1.9230	22.3	(2,1,0)
47.73	1.9056	9.0	(0,4,0)
48.79	1.8665	13.8	(1,3,2)
50.82	1.7966	1.9	(0,3,3)
51.89	1.7621	1.2	(2,2,0)
53.36	1.7168	1.8	(2,2,1)
53.78	1.7044	13.5	(0,4,2)
54.76	1.6763	2.8	(1,4,1)
57.63	1.5994	1.1	(2,2,2)
58.96	1.5665	2.4	(1,4,2)
59.01	1.5653	15.2	(2,3,0)
60.37	1.5333	4.8	(2,3,1)
62.09	1.4949	3.8	(0,5,1)
64.34	1.4480	3.8	(2,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.60637

eV/atom

Energy/atom

-30.88501

eV/atom

Energy above Hull

0.0050

eV/atom

Uncorrected Energy

-30.8850

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

1.9178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0134

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0420

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6630

J/mol·K

Ω Parameter

1.0710

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.133%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3263

smaller = more stable mixing

VEC

6.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7516

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294686

Reference Citation

The crystal structure and related material properties of YbCe(BIr)8 were obtained from the Materials Project database (MP-ID: mp-3294686, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbCe(BIr)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97451972
_cell_length_b   7.62246616
_cell_length_c   7.62246616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe(BIr)8
_chemical_formula_sum   'Yb1 Ce1 B8 Ir8'
_cell_volume   230.92750644
_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  0.25000000  0.25000000  0.25000000  1.0
  Ce  Ce1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.35622673  0.90764475  0.03239381  1.0
  B  B3  1  0.35622673  0.59235525  0.46760619  1.0
  B  B4  1  0.86168588  0.52351022  0.09353226  1.0
  B  B5  1  0.86168588  0.97648978  0.40646774  1.0
  B  B6  1  0.63831412  0.09353226  0.97648978  1.0
  B  B7  1  0.63831412  0.40646774  0.52351022  1.0
  B  B8  1  0.14377327  0.46760619  0.90764475  1.0
  B  B9  1  0.14377327  0.03239381  0.59235525  1.0
  Ir  Ir10  1  0.13834389  0.40877958  0.63760022  1.0
  Ir  Ir11  1  0.13834389  0.09122042  0.86239978  1.0
  Ir  Ir12  1  0.64219524  0.14105074  0.59272707  1.0
  Ir  Ir13  1  0.64219524  0.35894926  0.90727293  1.0
  Ir  Ir14  1  0.85780476  0.59272707  0.35894926  1.0
  Ir  Ir15  1  0.85780476  0.90727293  0.14105074  1.0
  Ir  Ir16  1  0.36165611  0.86239978  0.40877958  1.0
  Ir  Ir17  1  0.36165611  0.63760022  0.09122042  1.0

Get direct link