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TiCr2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-568636 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiCr2
MP-ID
mp-568636
Elements
2
Sites
24
Density
6.3376
g/cm³
Volume
318.31
ų
Cell a
4.8410
Å
Cell b
4.8410
Å
Cell c
15.6838
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
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
21.19 4.1925 1.3 (1,-1,0,0)
21.19 4.1924 2.7 (1,0,-1,0)
21.95 4.0503 4.8 (1,-1,0,1)
21.95 4.0502 9.7 (1,0,-1,1)
22.68 3.9210 8.2 (0,0,0,4)
24.07 3.6973 2.3 (1,-1,0,2)
24.07 3.6972 4.6 (1,0,-1,2)
35.75 2.5116 3.0 (1,-1,0,5)
35.75 2.5116 5.9 (1,0,-1,5)
37.14 2.4205 24.6 (2,-1,-1,0)
37.14 2.4205 12.3 (1,1,-2,0)
40.68 2.2181 23.1 (1,-1,0,6)
40.68 2.2181 46.2 (1,0,-1,6)
43.16 2.0962 1.2 (2,-2,0,0)
43.16 2.0962 2.4 (2,0,-2,0)
43.56 2.0778 8.5 (2,-2,0,1)
43.56 2.0777 17.0 (2,0,-2,1)
43.96 2.0597 100.0 (2,-1,-1,4)
43.96 2.0596 50.0 (1,1,-2,4)
44.75 2.0251 33.3 (2,-2,0,2)
44.75 2.0251 66.6 (2,0,-2,2)
45.93 1.9761 9.2 (1,-1,0,7)
45.93 1.9761 18.3 (1,0,-1,7)
46.31 1.9605 32.5 (0,0,0,8)
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Energy Properties

Formation Energy/atom
0.09132
eV/atom
Energy/atom
-14.27016
eV/atom
Energy above Hull
0.0913
eV/atom
Uncorrected Energy
-14.2702
eV/atom
Volume/atom
13.26
ų
c/a Ratio
3.2398

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

KVRH
198.395
GPa
GVRH
72.282
GPa
Young's Modulus E
193.363
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.745
Vickers Hardness Est.
4.508
GPa
Ductility
Brittle
Anisotropy
0.050
Lame λ
150.207
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.852
Family
Binary Alloy
Matrix Element
Cr · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0500
Homogeneous Poisson ν
0.3380
Debye Temperature
476.6
K
Sound Velocity
3,790.7
m/s
Homogeneity
0.3380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-568636
Reference Citation

The crystal structure and related material properties of TiCr2 were obtained from the Materials Project database (MP-ID: mp-568636, 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_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84101424
_cell_length_b   4.84101423
_cell_length_c   15.68383809
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00072729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2
_chemical_formula_sum   'Ti8 Cr16'
_cell_volume   318.31163854
_cell_formula_units_Z   8
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  0.33333302  0.66666698  0.84354303  1.0
  Ti  Ti1  1  0.99999884  0.00000116  0.09487636  1.0
  Ti  Ti2  1  0.00000116  0.99999884  0.90512364  1.0
  Ti  Ti3  1  0.66666698  0.33333302  0.15645697  1.0
  Ti  Ti4  1  0.00000116  0.99999884  0.59487636  1.0
  Ti  Ti5  1  0.66666698  0.33333302  0.34354303  1.0
  Ti  Ti6  1  0.99999884  0.00000116  0.40512364  1.0
  Ti  Ti7  1  0.33333302  0.66666698  0.65645697  1.0
  Cr  Cr8  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr9  1  0.83638678  0.16361322  0.75000000  1.0
  Cr  Cr10  1  0.66666603  0.33333297  0.62349763  1.0
  Cr  Cr11  1  0.16361256  0.32722379  0.25000000  1.0
  Cr  Cr12  1  0.32722479  0.16361256  0.75000000  1.0
  Cr  Cr13  1  0.83638744  0.67277621  0.75000000  1.0
  Cr  Cr14  1  0.50000000  0.50000000  -0.00000000  1.0
  Cr  Cr15  1  0.67277521  0.83638744  0.25000000  1.0
  Cr  Cr16  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr17  1  0.16361322  0.83638678  0.25000000  1.0
  Cr  Cr18  1  0.33333397  0.66666703  0.37650237  1.0
  Cr  Cr19  1  0.00000000  0.50000000  -0.00000000  1.0
  Cr  Cr20  1  0.66666603  0.33333297  0.87650237  1.0
  Cr  Cr21  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr22  1  0.33333397  0.66666703  0.12349763  1.0
  Cr  Cr23  1  0.50000000  0.00000000  -0.00000000  1.0
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