YbCeCo5B4

High-Entropy Materials HEA

MP-ID: mp-3252086 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbCeCo5B4

MP-ID

mp-3252086

Elements

Sites

Density

8.8033

g/cm³

Volume

122.81

Å³

Cell a

6.9941

Cell b

5.8430

Cell c

5.2545

α Angle

77.94

β Angle

54.78

γ Angle

47.28

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
16.84	5.2653	1.3	(1,1,0)
19.28	4.6036	9.3	(1,0,1)
21.73	4.0903	9.6	(0,1,0)
21.73	4.0903	28.7	(1,0,0)
32.52	2.7533	27.0	(1,2,0)
32.52	2.7533	81.1	(1,1,-1)
35.24	2.5471	9.7	(1,-1,1)
35.24	2.5471	9.7	(1,0,2)
35.43	2.5332	4.8	(0,1,1)
39.14	2.3018	54.7	(2,0,2)
39.43	2.2854	30.2	(1,2,-1)
39.43	2.2854	30.2	(3,2,1)
40.65	2.2194	100.0	(1,-1,0)
43.03	2.1022	45.9	(0,2,-1)
43.03	2.1022	15.3	(3,2,2)
47.80	1.9028	1.3	(2,3,0)
47.80	1.9028	3.9	(2,2,-1)
49.96	1.8254	35.7	(2,3,1)
52.11	1.7551	4.5	(3,3,0)
53.67	1.7078	1.0	(2,-1,2)
53.67	1.7078	3.1	(3,0,2)
55.98	1.6427	1.1	(1,3,-1)
55.98	1.6427	2.3	(1,2,-2)
55.98	1.6427	1.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.43438

eV/atom

Energy/atom

-15.24589

eV/atom

Energy above Hull

0.0175

eV/atom

Uncorrected Energy

-15.2459

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

0.7513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6866

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.455

Element Family

3d-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

0.4846

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3323

smaller = more stable mixing

VEC

6.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252086

Reference Citation

The crystal structure and related material properties of YbCeCo5B4 were obtained from the Materials Project database (MP-ID: mp-3252086, 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_YbCeCo5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99404532
_cell_length_b   5.84304173
_cell_length_c   5.25453852
_cell_angle_alpha   77.93530316
_cell_angle_beta   54.78341699
_cell_angle_gamma   47.28130257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCeCo5B4
_chemical_formula_sum   'Yb1 Ce1 Co5 B4'
_cell_volume   122.80841092
_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  0.14567891  0.14567791  0.85432209  1.0
  Ce  Ce1  1  0.86000149  0.85999949  0.13999951  1.0
  Co  Co2  1  0.50103250  0.50103450  0.99896650  1.0
  Co  Co3  1  0.24777855  0.24778055  0.25222045  1.0
  Co  Co4  1  0.00103350  0.00103350  0.49896750  1.0
  Co  Co5  1  0.50003236  0.50003036  0.49996864  1.0
  Co  Co6  1  0.74777955  0.74778055  0.75222045  1.0
  B  B7  1  0.46856351  0.78787485  0.21212415  1.0
  B  B8  1  0.20831093  0.53191184  0.46808716  1.0
  B  B9  1  0.78787685  0.46856151  0.53143749  1.0
  B  B10  1  0.53191284  0.20830993  0.79169007  1.0

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