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Ta3BeNbB3

High-Entropy Materials HEA

MP-ID: mp-3241150 · Space group: Pmm2 (#25)

Basic Information

Formula
Ta3BeNbB3
MP-ID
mp-3241150
Elements
4
Sites
8
Density
12.0237
g/cm³
Volume
93.52
ų
Cell a
3.2086
Å
Cell b
3.3051
Å
Cell c
8.8189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.03 8.8189 12.8 (0,0,1)
20.14 4.4095 14.8 (0,0,2)
26.98 3.3051 1.9 (0,1,0)
27.80 3.2086 1.6 (1,0,0)
28.85 3.0949 59.3 (0,1,1)
29.63 3.0153 3.5 (1,0,1)
30.41 2.9396 1.9 (0,0,3)
33.90 2.6447 2.5 (0,1,2)
34.57 2.5945 99.8 (1,0,2)
39.13 2.3022 1.4 (1,1,0)
40.50 2.2276 100.0 (1,1,1)
40.93 2.2047 26.7 (0,0,4)
41.09 2.1965 64.4 (0,1,3)
44.39 2.0408 1.7 (1,1,2)
50.21 1.8171 13.0 (1,0,4)
50.34 1.8125 14.6 (1,1,3)
55.61 1.6526 16.1 (0,2,0)
57.44 1.6043 14.6 (2,0,0)
57.91 1.5923 1.6 (1,1,4)
59.76 1.5475 1.8 (0,2,2)
61.51 1.5076 1.6 (2,0,2)
63.27 1.4698 5.0 (0,0,6)
65.54 1.4243 12.2 (2,1,1)
66.82 1.4001 31.3 (1,1,5)
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Energy Properties

Formation Energy/atom
-0.74013
eV/atom
Energy/atom
-25.35096
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.3510
eV/atom
Volume/atom
11.69
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.375
Element Family
5d-TM
Solute Fraction
0.625
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
J/mol·K
Ω Parameter
0.9204
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.642%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2473
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.091
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3241150
Reference Citation

The crystal structure and related material properties of Ta3BeNbB3 were obtained from the Materials Project database (MP-ID: mp-3241150, 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_Ta3BeNbB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20863789
_cell_length_b   3.30514410
_cell_length_c   8.81890800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3BeNbB3
_chemical_formula_sum   'Ta3 Be1 Nb1 B3'
_cell_volume   93.52461282
_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  0.00000000  0.50000000  0.64885625  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.35178971  1.0
  Ta  Ta2  1  0.50000000  0.00000000  0.85742089  1.0
  Be  Be3  1  0.50000000  0.00000000  0.56154055  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.14558580  1.0
  B  B5  1  0.00000000  0.00000000  0.43534628  1.0
  B  B6  1  0.00000000  0.50000000  0.93963979  1.0
  B  B7  1  0.50000000  0.50000000  0.05982173  1.0
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