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Ti12CrTc5Ir6

High-Entropy Materials HEA

MP-ID: mp-3289250 · Space group: Pmmm (#47)

Basic Information

Formula
Ti12CrTc5Ir6
MP-ID
mp-3289250
Elements
4
Sites
24
Density
10.7186
g/cm³
Volume
351.63
ų
Cell a
4.3645
Å
Cell b
6.1564
Å
Cell c
13.0862
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
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
6.75 13.0862 1.1 (0,0,1)
25.01 3.5606 23.7 (1,1,0)
25.02 3.5592 11.8 (0,1,3)
25.02 3.5592 11.8 (0,1,-3)
28.94 3.0853 32.2 (1,0,-3)
28.94 3.0853 32.2 (1,0,3)
29.01 3.0782 32.0 (0,2,0)
41.37 2.1823 50.2 (2,0,0)
41.40 2.1810 50.1 (0,0,6)
41.44 2.1791 50.0 (1,-2,-3)
41.44 2.1791 50.0 (1,2,3)
41.44 2.1791 100.0 (1,2,-3)
48.96 1.8604 6.4 (2,1,3)
48.96 1.8604 2.1 (2,-1,3)
48.98 1.8598 4.3 (1,1,6)
48.98 1.8598 2.1 (1,1,-6)
48.98 1.8598 2.1 (1,-1,6)
49.05 1.8571 4.3 (1,3,0)
49.06 1.8569 2.1 (0,3,3)
49.06 1.8569 2.1 (0,3,-3)
51.32 1.7803 14.1 (2,2,0)
51.34 1.7796 7.0 (0,2,6)
51.34 1.7796 7.0 (0,2,-6)
59.96 1.5427 16.3 (2,0,-6)
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Energy Properties

Formation Energy/atom
-0.88246
eV/atom
Energy/atom
-26.47854
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4785
eV/atom
Volume/atom
14.65
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
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1524
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5807
J/mol·K
Ω Parameter
0.8670
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2765
smaller = more stable mixing
VEC
5.542
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.890
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8313
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3289250
Reference Citation

The crystal structure and related material properties of Ti12CrTc5Ir6 were obtained from the Materials Project database (MP-ID: mp-3289250, 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_Ti12CrTc5Ir6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36454402
_cell_length_b   6.15642498
_cell_length_c   13.08617131
_cell_angle_alpha   89.99997362
_cell_angle_beta   90.00000795
_cell_angle_gamma   89.99999989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12CrTc5Ir6
_chemical_formula_sum   'Ti12 Cr1 Tc5 Ir6'
_cell_volume   351.62526314
_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
  Ti  Ti0  1  0.50000038  0.25182573  0.99736092  1.0
  Ti  Ti1  1  0.50000010  0.74817222  0.99736012  1.0
  Ti  Ti2  1  0.99998778  0.24978152  0.16570829  1.0
  Ti  Ti3  1  0.99998881  0.75020761  0.16570801  1.0
  Ti  Ti4  1  0.49998936  0.25000190  0.33334328  1.0
  Ti  Ti5  1  0.49998909  0.74998781  0.33334349  1.0
  Ti  Ti6  1  0.99999522  0.24977687  0.50096645  1.0
  Ti  Ti7  1  0.99999517  0.75021473  0.50096667  1.0
  Ti  Ti8  1  0.50000769  0.25183067  0.66929966  1.0
  Ti  Ti9  1  0.50000732  0.74817041  0.66930020  1.0
  Ti  Ti10  1  0.00001039  0.25375201  0.83332958  1.0
  Ti  Ti11  1  0.00001079  0.74625261  0.83332938  1.0
  Cr  Cr12  1  0.50004984  0.50004154  0.83331727  1.0
  Tc  Tc13  1  0.99999813  0.99999565  0.00008095  1.0
  Tc  Tc14  1  0.49999034  0.49999859  0.16671803  1.0
  Tc  Tc15  1  0.99998846  0.99999235  0.33334636  1.0
  Tc  Tc16  1  0.49999874  0.50000019  0.49994583  1.0
  Tc  Tc17  1  0.00000658  0.99999787  0.66658081  1.0
  Ir  Ir18  1  0.00000597  0.49999780  0.99953160  1.0
  Ir  Ir19  1  0.49998693  0.99999445  0.16640912  1.0
  Ir  Ir20  1  0.99999072  0.49999607  0.33332946  1.0
  Ir  Ir21  1  0.49999493  0.99999611  0.50028047  1.0
  Ir  Ir22  1  0.00001253  0.49999957  0.66712910  1.0
  Ir  Ir23  1  0.50000971  0.00001570  0.83331795  1.0
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