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Ta6Be14CoIr8

High-Entropy Materials HEA

MP-ID: mp-3291622 · Space group: R3m (#160)

Basic Information

Formula
Ta6Be14CoIr8
MP-ID
mp-3291622
Elements
4
Sites
29
Density
13.5805
g/cm³
Volume
343.41
ų
Cell a
7.8601
Å
Cell b
7.8606
Å
Cell c
7.8601
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.80 6.4184 8.5 (0,1,0)
13.80 6.4178 12.9 (1,0,0)
15.95 5.5581 40.5 (1,1,0)
22.62 3.9303 8.5 (1,-1,0)
22.63 3.9301 2.0 (1,0,-1)
22.63 3.9301 1.0 (1,1,2)
26.59 3.3518 20.1 (1,2,0)
26.60 3.3517 27.9 (1,1,-1)
26.60 3.3516 21.4 (2,1,0)
27.80 3.2092 16.8 (0,2,0)
27.80 3.2089 58.3 (2,0,0)
32.21 2.7791 9.5 (2,2,0)
32.21 2.7791 19.0 (2,0,2)
35.19 2.5504 39.5 (1,-2,0)
35.19 2.5503 43.9 (2,-1,0)
35.19 2.5502 82.2 (2,0,-1)
36.14 2.4857 1.6 (1,2,-1)
36.14 2.4857 3.2 (2,-1,1)
36.14 2.4856 2.2 (2,1,-1)
39.72 2.2692 7.6 (1,3,0)
39.72 2.2691 17.5 (2,-1,-1)
39.72 2.2690 5.8 (3,1,0)
42.24 2.1395 1.6 (0,3,0)
42.24 2.1394 35.9 (2,3,0)
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Energy Properties

Formation Energy/atom
-0.56112
eV/atom
Energy/atom
-27.60911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.6091
eV/atom
Volume/atom
11.84
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0370
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.483
Element Family
Alkali-AlkEarth
Solute Fraction
0.517
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1489
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5521
J/mol·K
Ω Parameter
0.5136
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.354%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2914
smaller = more stable mixing
VEC
4.793
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.850
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8288
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291622
Reference Citation

The crystal structure and related material properties of Ta6Be14CoIr8 were obtained from the Materials Project database (MP-ID: mp-3291622, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ta6Be14CoIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86009913
_cell_length_b   7.86061858
_cell_length_c   7.86009876
_cell_angle_alpha   60.00218755
_cell_angle_beta   60.00000156
_cell_angle_gamma   60.00217982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Be14CoIr8
_chemical_formula_sum   'Ta6 Be14 Co1 Ir8'
_cell_volume   343.40933011
_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  0.19837929  0.20067926  0.80047022  1.0
  Ta  Ta1  1  0.19878501  0.80277395  0.79965604  1.0
  Ta  Ta2  1  0.80047022  0.20067926  0.19837929  1.0
  Ta  Ta3  1  0.19878501  0.80277395  0.19878501  1.0
  Ta  Ta4  1  0.80047022  0.20067926  0.80047022  1.0
  Ta  Ta5  1  0.79965604  0.80277395  0.19878501  1.0
  Be  Be6  1  0.50026222  0.49921435  0.50026222  1.0
  Be  Be7  1  0.48780880  0.50581521  0.00318849  1.0
  Be  Be8  1  0.00318849  0.50581521  0.48780880  1.0
  Be  Be9  1  0.49955666  0.00063370  0.00025398  1.0
  Be  Be10  1  0.00025398  0.00063370  0.49955666  1.0
  Be  Be11  1  0.00318849  0.50581521  0.00318849  1.0
  Be  Be12  1  0.49955666  0.00063370  0.49955666  1.0
  Be  Be13  1  0.17322981  0.17051559  0.48302379  1.0
  Be  Be14  1  0.48302379  0.17051559  0.17322981  1.0
  Be  Be15  1  0.17322981  0.17051559  0.17322981  1.0
  Be  Be16  1  0.51037029  0.83049984  0.82956594  1.0
  Be  Be17  1  0.82956594  0.83049984  0.82956594  1.0
  Be  Be18  1  0.82956594  0.83049984  0.51037029  1.0
  Be  Be19  1  0.16907501  0.49277298  0.16907501  1.0
  Co  Co20  1  0.84093826  0.47718623  0.84093826  1.0
  Ir  Ir21  1  0.62536549  0.12390054  0.62536549  1.0
  Ir  Ir22  1  0.37565155  0.37378766  0.87491124  1.0
  Ir  Ir23  1  0.87491124  0.37378766  0.37565155  1.0
  Ir  Ir24  1  0.37565155  0.37378766  0.37565155  1.0
  Ir  Ir25  1  0.12431327  0.62609120  0.62479727  1.0
  Ir  Ir26  1  0.62479727  0.62609120  0.62479727  1.0
  Ir  Ir27  1  0.62479727  0.62609120  0.12431327  1.0
  Ir  Ir28  1  0.37515544  0.87453567  0.37515544  1.0
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