TbYbCo5B4

High-Entropy Materials HEA

MP-ID: mp-3253109 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TbYbCo5B4

MP-ID

mp-3253109

Elements

Sites

Density

9.1845

g/cm³

Volume

121.11

Å³

Cell a

6.9693

Cell b

5.8430

Cell c

5.2087

α Angle

77.96

β Angle

55.08

γ Angle

46.96

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
19.47	4.5586	14.2	(1,0,1)
21.84	4.0690	49.3	(1,0,0)
32.58	2.7486	100.0	(2,1,0)
32.58	2.7486	33.3	(1,1,-1)
35.53	2.5267	12.1	(1,-1,1)
35.53	2.5267	12.1	(2,1,2)
35.63	2.5199	6.6	(0,1,1)
39.49	2.2819	73.2	(1,2,-1)
39.54	2.2793	63.6	(2,0,2)
40.92	2.2054	58.8	(1,-1,0)
40.92	2.2054	58.8	(1,1,2)
43.26	2.0915	18.6	(0,2,-1)
43.26	2.0915	55.7	(3,1,1)
47.81	1.9025	1.5	(2,3,0)
47.81	1.9025	4.6	(3,3,1)
50.08	1.8214	21.5	(2,3,1)
50.08	1.8214	21.5	(2,1,-1)
52.04	1.7572	5.5	(3,3,0)
54.20	1.6924	2.6	(2,-1,2)
54.20	1.6924	2.6	(3,1,3)
54.27	1.6904	1.2	(2,-1,1)
54.27	1.6904	1.2	(2,1,3)
56.09	1.6396	8.3	(2,3,-1)
56.14	1.6384	1.3	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.48035

eV/atom

Energy/atom

-15.32693

eV/atom

Energy above Hull

0.0148

eV/atom

Uncorrected Energy

-15.3269

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

0.7474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.6189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3361

smaller = more stable mixing

VEC

7.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.752

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdchp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253109

Reference Citation

The crystal structure and related material properties of TbYbCo5B4 were obtained from the Materials Project database (MP-ID: mp-3253109, 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_TbYbCo5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96934443
_cell_length_b   5.84301126
_cell_length_c   5.20868574
_cell_angle_alpha   77.95757535
_cell_angle_beta   55.07851882
_cell_angle_gamma   46.96391573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYbCo5B4
_chemical_formula_sum   'Tb1 Yb1 Co5 B4'
_cell_volume   121.11271137
_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
  Tb  Tb0  1  0.85869399  0.85869199  0.14130701  1.0
  Yb  Yb1  1  0.14426534  0.14426434  0.85573566  1.0
  Co  Co2  1  0.50065045  0.50065245  0.99934855  1.0
  Co  Co3  1  0.24864326  0.24864526  0.25135574  1.0
  Co  Co4  1  0.00065145  0.00065145  0.49934955  1.0
  Co  Co5  1  0.49986837  0.49986637  0.50013263  1.0
  Co  Co6  1  0.74864426  0.74864526  0.75135574  1.0
  B  B7  1  0.46957817  0.78845153  0.21154747  1.0
  B  B8  1  0.20974181  0.53080938  0.46918962  1.0
  B  B9  1  0.78845353  0.46957617  0.53042283  1.0
  B  B10  1  0.53081038  0.20974081  0.79025919  1.0

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