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Ta2FeRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093691 · Space group: Immm (#71)

Basic Information

Formula
Ta2FeRu
MP-ID
mp-1093691
Elements
3
Sites
4
Density
1.3290
g/cm³
Volume
648.26
ų
Cell a
9.9164
Å
Cell b
9.9164
Å
Cell c
9.9164
Å
α Angle
128.03
°
β Angle
118.04
°
γ Angle
85.06
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
10.57 8.3694 100.0 (1,0,0)
12.11 7.3078 37.4 (1,1,-1)
17.37 5.1045 16.8 (1,-1,1)
20.20 4.3969 23.7 (2,1,-1)
20.44 4.3446 1.5 (1,-1,-1)
21.23 4.1847 21.0 (2,0,0)
23.07 3.8560 4.5 (0,1,1)
23.83 3.7345 2.1 (0,2,0)
24.36 3.6539 7.5 (2,2,-2)
26.90 3.3143 11.8 (2,-1,1)
26.95 3.3085 1.6 (0,0,2)
28.89 3.0904 2.6 (1,2,0)
29.64 3.0140 2.5 (1,1,1)
30.08 2.9712 8.8 (3,1,-1)
31.84 2.8102 7.6 (3,2,-2)
32.01 2.7964 1.0 (1,3,-1)
32.08 2.7898 7.5 (3,0,0)
34.02 2.6351 1.7 (1,0,2)
35.16 2.5522 2.9 (2,-2,2)
36.64 2.4525 1.4 (2,2,0)
36.90 2.4360 2.6 (3,3,-3)
37.32 2.4095 5.0 (3,-1,1)
38.14 2.3596 1.3 (2,3,-1)
38.34 2.3475 1.3 (2,1,1)
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Energy Properties

Formation Energy/atom
4.05273
eV/atom
Energy/atom
-6.31684
eV/atom
Energy above Hull
4.3033
eV/atom
Uncorrected Energy
-6.3168
eV/atom
Volume/atom
162.06
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.2300
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.000350
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7769
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.149%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2888
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.592
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
Ta-rich Multi-Component
Matrix Element
Ta · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1093691
Reference Citation

The crystal structure and related material properties of Ta2FeRu were obtained from the Materials Project database (MP-ID: mp-1093691, 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_Ta2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91642890
_cell_length_b   9.91642890
_cell_length_c   9.91642890
_cell_angle_alpha   128.03225980
_cell_angle_beta   118.03839697
_cell_angle_gamma   85.05679416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeRu
_chemical_formula_sum   'Ta2 Fe1 Ru1'
_cell_volume   648.25772342
_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  0.24192400  0.24192400  1.0
  Ta  Ta1  1  0.00000000  0.75807600  0.75807600  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0
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