TbYb(Be12Cu)2

High-Entropy Materials HEA

MP-ID: mp-3294577 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbYb(Be12Cu)2

MP-ID

mp-3294577

Elements

Sites

Density

4.0995

g/cm³

Volume

273.56

Å³

Cell a

7.3130

Cell b

7.2866

Cell c

7.3039

α Angle

59.63

β Angle

59.89

γ Angle

59.69

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
14.87	5.9574	22.1	(1,0,0)
14.90	5.9466	17.0	(0,0,1)
17.20	5.1562	75.0	(0,1,1)
17.20	5.1551	76.0	(1,1,0)
17.23	5.1456	100.0	(1,0,1)
24.34	3.6565	65.2	(2,1,1)
24.37	3.6519	63.9	(1,1,2)
24.40	3.6480	26.5	(1,0,-1)
24.43	3.6432	30.6	(1,2,1)
24.51	3.6326	34.7	(1,-1,0)
24.54	3.6273	33.7	(0,1,-1)
28.65	3.1154	4.3	(2,2,1)
28.66	3.1146	2.5	(2,1,0)
28.66	3.1143	4.5	(1,2,2)
28.69	3.1120	4.0	(0,1,2)
28.73	3.1075	3.5	(1,-1,-1)
28.74	3.1067	5.3	(2,0,1)
28.76	3.1040	2.7	(1,1,-1)
28.78	3.1021	3.3	(1,0,2)
28.79	3.1008	3.4	(0,2,1)
28.81	3.0988	5.3	(1,2,0)
29.92	2.9866	18.8	(2,2,2)
30.00	2.9787	35.2	(2,0,0)
30.05	2.9733	33.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.21359

eV/atom

Energy/atom

-7.12647

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1265

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

0.9988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Be · 0.857

Element Family

Alkali-AlkEarth

Solute Fraction

0.143

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

7.2614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1532

smaller = more stable mixing

VEC

3.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294577

Reference Citation

The crystal structure and related material properties of TbYb(Be12Cu)2 were obtained from the Materials Project database (MP-ID: mp-3294577, 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_TbYb(Be12Cu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31301813
_cell_length_b   7.28664370
_cell_length_c   7.30385844
_cell_angle_alpha   59.63308885
_cell_angle_beta   59.88777919
_cell_angle_gamma   59.68753135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYb(Be12Cu)2
_chemical_formula_sum   'Tb1 Yb1 Be24 Cu2'
_cell_volume   273.55612723
_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  0.74848374  0.75085010  0.75162495  1.0
  Yb  Yb1  1  0.24955481  0.24777717  0.25385417  1.0
  Be  Be2  1  0.50089520  0.50018543  0.49987106  1.0
  Be  Be3  1  0.99986780  0.99974221  0.00093728  1.0
  Be  Be4  1  0.71061180  0.93448124  0.06564888  1.0
  Be  Be5  1  0.06504732  0.93490851  0.28494081  1.0
  Be  Be6  1  0.92796929  0.06436005  0.71839093  1.0
  Be  Be7  1  0.93448966  0.29047467  0.06533552  1.0
  Be  Be8  1  0.71190427  0.06270749  0.29019286  1.0
  Be  Be9  1  0.56892850  0.78853183  0.43632298  1.0
  Be  Be10  1  0.43865583  0.78923697  0.20435330  1.0
  Be  Be11  1  0.78188191  0.43681923  0.56894203  1.0
  Be  Be12  1  0.44004422  0.20883232  0.56389263  1.0
  Be  Be13  1  0.78901245  0.56343969  0.21113867  1.0
  Be  Be14  1  0.56233925  0.20916505  0.79238160  1.0
  Be  Be15  1  0.21075962  0.43572405  0.79005502  1.0
  Be  Be16  1  0.21749913  0.56539490  0.42905964  1.0
  Be  Be17  1  0.70548886  0.29001864  0.93898386  1.0
  Be  Be18  1  0.29052705  0.06461992  0.93169964  1.0
  Be  Be19  1  0.29452312  0.93203055  0.71191235  1.0
  Be  Be20  1  0.06281191  0.71066634  0.93794279  1.0
  Be  Be21  1  0.93773216  0.70471801  0.29476588  1.0
  Be  Be22  1  0.29340717  0.70931882  0.06207972  1.0
  Be  Be23  1  0.56733163  0.43528346  0.20974958  1.0
  Be  Be24  1  0.79279632  0.20474694  0.43870458  1.0
  Be  Be25  1  0.43428337  0.56486564  0.78980524  1.0
  Cu  Cu26  1  0.20197991  0.80207731  0.55828624  1.0
  Cu  Cu27  1  0.06117471  0.29903046  0.69912678  1.0

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