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Ta2FeB2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095076 · Space group: P4/mbm (#127)

Basic Information

Formula
Ta2FeB2
MP-ID
mp-1095076
Elements
3
Sites
10
Density
13.0572
g/cm³
Volume
111.75
ų
Cell a
5.7214
Å
Cell b
5.7214
Å
Cell c
3.4139
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.10 3.4139 58.5 (0,0,1)
31.27 2.8607 26.1 (2,0,0)
34.37 2.6091 19.9 (1,1,1)
35.07 2.5587 80.6 (2,1,0)
41.17 2.1927 75.4 (2,0,1)
44.24 2.0475 100.0 (2,1,1)
44.80 2.0228 14.7 (2,2,0)
50.44 1.8093 22.6 (3,1,0)
52.59 1.7403 3.5 (2,2,1)
53.70 1.7069 19.4 (0,0,2)
57.66 1.5986 5.2 (3,1,1)
58.13 1.5868 2.1 (3,2,0)
63.46 1.4658 7.5 (2,0,2)
64.79 1.4390 1.6 (3,2,1)
65.76 1.4200 26.9 (2,1,2)
67.50 1.3877 21.9 (4,1,0)
69.73 1.3486 8.0 (3,3,0)
71.52 1.3192 2.2 (4,0,1)
72.45 1.3045 6.9 (2,2,2)
73.70 1.2855 33.2 (4,1,1)
74.11 1.2794 1.5 (4,2,0)
75.85 1.2542 22.9 (3,3,1)
76.77 1.2416 12.7 (3,1,2)
83.11 1.1622 1.5 (3,2,2)
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Energy Properties

Formation Energy/atom
-0.64831
eV/atom
Energy/atom
-9.76084
eV/atom
Energy above Hull
0.0454
eV/atom
Uncorrected Energy
-9.7608
eV/atom
Volume/atom
11.18
ų
c/a Ratio
0.5967

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.5661
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022960
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.7407
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2427
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.997
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.411
Family
Ta-rich Multi-Component
Matrix Element
Ta · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095076
Reference Citation

The crystal structure and related material properties of Ta2FeB2 were obtained from the Materials Project database (MP-ID: mp-1095076, 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_Ta2FeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72141900
_cell_length_b   5.72141900
_cell_length_c   3.41385900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeB2
_chemical_formula_sum   'Ta4 Fe2 B4'
_cell_volume   111.75142958
_cell_formula_units_Z   2
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  0.67982700  0.17982700  0.50000000  1.0
  Ta  Ta1  1  0.32017300  0.82017300  0.50000000  1.0
  Ta  Ta2  1  0.17982700  0.32017300  0.50000000  1.0
  Ta  Ta3  1  0.82017300  0.67982700  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.11560800  0.61560800  0.00000000  1.0
  B  B7  1  0.88439200  0.38439200  0.00000000  1.0
  B  B8  1  0.61560800  0.88439200  0.00000000  1.0
  B  B9  1  0.38439200  0.11560800  0.00000000  1.0
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