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Ti4CoBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-567883 · Space group: I4/mcm (#140)

Basic Information

Formula
Ti4CoBi2
MP-ID
mp-567883
Elements
3
Sites
14
Density
8.2020
g/cm³
Volume
270.63
ų
Cell a
4.8533
Å
Cell b
7.8518
Å
Cell c
7.8518
Å
α Angle
84.52
°
β Angle
72.00
°
γ Angle
72.00
°
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
11.85 7.4674 4.2 (0,1,0)
16.79 5.2802 2.3 (0,1,1)
26.33 3.3847 60.0 (1,0,-1)
26.33 3.3847 100.0 (1,2,0)
26.69 3.3395 53.3 (0,2,1)
33.96 2.6401 35.4 (0,2,2)
35.81 2.5077 10.8 (1,0,-2)
35.81 2.5077 75.8 (1,1,-2)
36.08 2.4891 18.6 (0,3,0)
37.05 2.4266 34.2 (2,1,1)
38.11 2.3614 13.1 (0,3,1)
39.03 2.3078 11.9 (2,1,0)
39.79 2.2652 47.2 (1,-1,-2)
40.93 2.2049 2.4 (2,0,0)
40.93 2.2049 7.1 (2,2,0)
43.71 2.0711 5.3 (0,3,2)
43.71 2.0711 5.3 (0,3,-2)
44.53 2.0347 3.0 (2,1,-1)
46.25 1.9631 4.8 (2,-1,0)
46.92 1.9367 6.7 (1,1,-3)
48.78 1.8669 17.7 (0,4,0)
50.17 1.8182 40.3 (1,-1,-3)
50.17 1.8182 5.8 (1,-1,4)
51.13 1.7866 20.8 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-0.31085
eV/atom
Energy/atom
-26.30939
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.3094
eV/atom
Volume/atom
19.33
ų
c/a Ratio
1.6178

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
2.1045
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.333%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2188
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.729
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
0.727
Family
Ti-based Alloy
Matrix Element
Ti · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-567883
Reference Citation

The crystal structure and related material properties of Ti4CoBi2 were obtained from the Materials Project database (MP-ID: mp-567883, 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_Ti4CoBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85326002
_cell_length_b   7.85177389
_cell_length_c   7.85177379
_cell_angle_alpha   84.51903681
_cell_angle_beta   71.99771792
_cell_angle_gamma   71.99771259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4CoBi2
_chemical_formula_sum   'Ti8 Co2 Bi4'
_cell_volume   270.62662380
_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  0.42019310  0.27277458  0.88684122  1.0
  Ti  Ti1  1  0.69296668  0.88684122  0.72722542  1.0
  Ti  Ti2  1  0.80703332  0.27277458  0.11315878  1.0
  Ti  Ti3  1  0.19296668  0.72722542  0.88684122  1.0
  Ti  Ti4  1  0.07980690  0.11315878  0.72722542  1.0
  Ti  Ti5  1  0.92019310  0.88684122  0.27277458  1.0
  Ti  Ti6  1  0.57980690  0.72722542  0.11315878  1.0
  Ti  Ti7  1  0.30703332  0.11315878  0.27277458  1.0
  Co  Co8  1  0.25000000  0.00000000  -0.00000000  1.0
  Co  Co9  1  0.75000000  0.00000000  -0.00000000  1.0
  Bi  Bi10  1  0.35923503  0.78152894  0.50000000  1.0
  Bi  Bi11  1  0.85923503  0.50000000  0.78152894  1.0
  Bi  Bi12  1  0.14076497  0.50000000  0.21847106  1.0
  Bi  Bi13  1  0.64076497  0.21847106  0.50000000  1.0
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