Ta6Be15(CoCu3)2

High-Entropy Materials HEA

MP-ID: mp-3292891 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ta6Be15(CoCu3)2

MP-ID

mp-3292891

Elements

Sites

Density

9.2682

g/cm³

Volume

308.17

Å³

Cell a

7.5586

Cell b

7.5840

Cell c

7.5840

α Angle

60.10

β Angle

60.11

γ Angle

60.11

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.28	6.2005	12.2	(0,1,0)
14.28	6.2005	12.1	(0,0,1)
14.33	6.1805	8.5	(1,0,0)
14.33	6.1803	8.5	(1,1,1)
16.51	5.3678	82.7	(0,1,1)
16.55	5.3577	85.0	(1,0,1)
16.55	5.3577	85.0	(1,1,0)
23.42	3.7977	8.0	(0,1,-1)
23.46	3.7921	10.7	(1,-1,0)
23.46	3.7921	10.7	(1,0,-1)
23.46	3.7920	10.7	(1,2,1)
23.46	3.7920	10.7	(1,1,2)
23.54	3.7793	12.4	(2,1,1)
27.55	3.2373	2.8	(0,2,1)
27.55	3.2372	2.8	(0,1,2)
27.57	3.2357	2.3	(1,-1,1)
27.57	3.2357	2.3	(1,1,-1)
27.57	3.2356	2.3	(1,0,2)
27.57	3.2356	2.3	(1,2,0)
27.58	3.2344	1.3	(1,-1,-1)
27.58	3.2343	1.3	(1,2,2)
27.64	3.2271	2.0	(2,0,1)
27.64	3.2271	2.0	(2,1,0)
27.64	3.2271	2.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.25306

eV/atom

Energy/atom

-15.70719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7072

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

1.0034

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 · 0.517

Element Family

Alkali-AlkEarth

Solute Fraction

0.483

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1774

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7886

J/mol·K

Ω Parameter

1.5720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1566

smaller = more stable mixing

VEC

4.966

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.771

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8493

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292891

Reference Citation

The crystal structure and related material properties of Ta6Be15(CoCu3)2 were obtained from the Materials Project database (MP-ID: mp-3292891, 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_Ta6Be15(CoCu3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55858231
_cell_length_b   7.58404301
_cell_length_c   7.58403715
_cell_angle_alpha   60.09862263
_cell_angle_beta   60.11241755
_cell_angle_gamma   60.11262177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Be15(CoCu3)2
_chemical_formula_sum   'Ta6 Be15 Co2 Cu6'
_cell_volume   308.16752304
_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
  Ta  Ta0  1  0.21447269  0.19820691  0.80177207  1.0
  Ta  Ta1  1  0.20217346  0.78840506  0.80725083  1.0
  Ta  Ta2  1  0.79779216  0.19275742  0.21164668  1.0
  Ta  Ta3  1  0.19203686  0.80518788  0.19483472  1.0
  Ta  Ta4  1  0.78553634  0.19821162  0.80178568  1.0
  Ta  Ta5  1  0.80793332  0.80518217  0.19483888  1.0
  Be  Be6  1  0.49998603  0.49355938  0.50648804  1.0
  Be  Be7  1  0.50066685  0.49845122  0.99811378  1.0
  Be  Be8  1  0.00004146  0.49897372  0.50099361  1.0
  Be  Be9  1  0.50000301  0.00449044  0.99550248  1.0
  Be  Be10  1  0.99719441  0.00196393  0.50154321  1.0
  Be  Be11  1  0.00278207  0.49844603  0.99804492  1.0
  Be  Be12  1  0.49934834  0.00189324  0.50153822  1.0
  Be  Be13  1  0.82709036  0.51657849  0.82925655  1.0
  Be  Be14  1  0.17291122  0.17073576  0.48342252  1.0
  Be  Be15  1  0.47795106  0.17634763  0.16914477  1.0
  Be  Be16  1  0.17654807  0.17632826  0.16913381  1.0
  Be  Be17  1  0.52206316  0.83086211  0.82363985  1.0
  Be  Be18  1  0.82343648  0.83087549  0.82365832  1.0
  Be  Be19  1  0.82309012  0.83020212  0.52363698  1.0
  Be  Be20  1  0.17690233  0.47637315  0.16979707  1.0
  Co  Co21  1  0.62293404  0.13348929  0.62063973  1.0
  Co  Co22  1  0.37709011  0.37931127  0.86651144  1.0
  Cu  Cu23  1  0.86747008  0.37938040  0.37660835  1.0
  Cu  Cu24  1  0.37654307  0.37935641  0.37661874  1.0
  Cu  Cu25  1  0.13242173  0.62343438  0.62057692  1.0
  Cu  Cu26  1  0.62357447  0.62342501  0.62059955  1.0
  Cu  Cu27  1  0.62070722  0.62306444  0.13551209  1.0
  Cu  Cu28  1  0.37929849  0.86450978  0.37688717  1.0

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