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Ti4FeBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-570271 · Space group: I4/mcm (#140)

Basic Information

Formula
Ti4FeBi2
MP-ID
mp-570271
Elements
3
Sites
14
Density
8.0906
g/cm³
Volume
273.09
ų
Cell a
4.8743
Å
Cell b
7.8722
Å
Cell c
7.8719
Å
α Angle
84.49
°
β Angle
71.96
°
γ Angle
71.96
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
11.82 7.4852 7.3 (0,1,0)
11.82 7.4849 7.3 (0,0,1)
16.75 5.2929 4.5 (0,1,1)
16.75 5.2925 4.5 (0,1,-1)
26.24 3.3963 56.0 (1,2,1)
26.24 3.3962 58.3 (1,1,2)
26.24 3.3961 58.2 (1,2,0)
26.24 3.3960 56.0 (1,0,2)
26.24 3.3958 56.1 (1,1,-1)
26.24 3.3958 58.2 (1,-1,1)
26.24 3.3958 56.0 (1,-1,0)
26.24 3.3957 58.2 (1,0,-1)
26.63 3.3475 38.4 (0,2,1)
26.63 3.3475 37.0 (0,1,2)
26.63 3.3474 37.0 (0,2,-1)
26.63 3.3473 38.3 (0,1,-2)
33.87 2.6465 50.4 (0,2,2)
33.87 2.6463 50.5 (0,2,-2)
35.70 2.5151 31.1 (1,3,1)
35.70 2.5150 30.5 (1,3,0)
35.70 2.5150 30.4 (1,1,3)
35.70 2.5149 31.2 (1,0,3)
35.70 2.5148 31.1 (1,-2,0)
35.70 2.5148 30.5 (1,-2,1)
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Energy Properties

Formation Energy/atom
-0.28837
eV/atom
Energy/atom
-7.12152
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4270
eV/atom
Volume/atom
19.51
ų
c/a Ratio
1.6150

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.7598
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006440
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
4.0809
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.125%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2144
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.966
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Ti-based Alloy
Matrix Element
Ti · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570271
Reference Citation

The crystal structure and related material properties of Ti4FeBi2 were obtained from the Materials Project database (MP-ID: mp-570271, 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_Ti4FeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87429943
_cell_length_b   7.87223980
_cell_length_c   7.87185747
_cell_angle_alpha   84.49275527
_cell_angle_beta   71.95965755
_cell_angle_gamma   71.95880284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4FeBi2
_chemical_formula_sum   'Ti8 Fe2 Bi4'
_cell_volume   273.08593231
_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
  Ti  Ti0  1  0.57972036  0.72587888  0.11460603  1.0
  Ti  Ti1  1  0.91964736  0.88557993  0.27526327  1.0
  Ti  Ti2  1  0.30569127  0.11445289  0.27426234  1.0
  Ti  Ti3  1  0.80531233  0.27516365  0.11431564  1.0
  Ti  Ti4  1  0.69430873  0.88554711  0.72573766  1.0
  Ti  Ti5  1  0.08035264  0.11442007  0.72473673  1.0
  Ti  Ti6  1  0.42027964  0.27412112  0.88539397  1.0
  Ti  Ti7  1  0.19468767  0.72483635  0.88568436  1.0
  Fe  Fe8  1  0.24513822  0.00005610  -0.00007320  1.0
  Fe  Fe9  1  0.75486178  -0.00005610  0.00007320  1.0
  Bi  Bi10  1  0.35917075  0.78212622  0.49948751  1.0
  Bi  Bi11  1  0.14138373  0.49943413  0.21782725  1.0
  Bi  Bi12  1  0.64082825  0.21787378  0.50051249  1.0
  Bi  Bi13  1  0.85861627  0.50056587  0.78217275  1.0
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