Navigation

HEAS Data Platform · Materials Science Database

TiCl3

Elasticity Data ELA

MP-ID: mp-2036706 · Space group: C2/m (#12)

Basic Information

Formula
TiCl3
MP-ID
mp-2036706
Elements
2
Sites
8
Density
2.6443
g/cm³
Volume
193.70
ų
Cell a
6.0324
Å
Cell b
6.0324
Å
Cell c
6.1699
Å
α Angle
89.92
°
β Angle
89.92
°
γ Angle
120.38
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
14.36 6.1699 100.0 (0,0,0,1)
16.94 5.2342 19.7 (1,-1,0,0)
17.04 5.2042 11.0 (0,1,-1,0)
17.04 5.2042 11.0 (1,0,-1,0)
22.27 3.9914 10.1 (1,-1,0,1)
22.32 3.9830 5.0 (0,1,-1,1)
22.32 3.9830 5.0 (1,0,-1,1)
22.38 3.9731 10.1 (1,0,-1,-1)
28.94 3.0850 13.6 (0,0,0,2)
33.04 2.7113 8.1 (1,-2,1,-1)
33.04 2.7113 8.1 (2,-1,-1,1)
33.08 2.7082 49.8 (1,-2,1,1)
33.08 2.7082 49.8 (2,-1,-1,-1)
33.18 2.7003 51.3 (1,1,-2,1)
33.25 2.6941 7.6 (1,1,-2,-1)
33.72 2.6577 2.3 (1,-1,0,2)
33.74 2.6567 1.9 (0,1,-1,2)
33.74 2.6567 1.9 (1,0,-1,2)
37.48 2.3998 2.0 (0,2,-2,1)
37.48 2.3998 2.0 (2,0,-2,1)
37.55 2.3954 1.6 (0,2,-2,-1)
37.55 2.3954 1.6 (2,0,-2,-1)
41.86 2.1582 7.5 (1,-2,1,-2)
41.86 2.1582 7.5 (2,-1,-1,2)
Get direct link

Energy Properties

Formation Energy/atom
-2.08507
eV/atom
Energy/atom
-5.44535
eV/atom
Energy above Hull
0.0024
eV/atom
Uncorrected Energy
-9.6536
eV/atom
Volume/atom
24.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.102
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010330
μB/ų

Elastic Properties

KVRH
6.830
GPa
GVRH
4.919
GPa
Young's Modulus E
11.900
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.388
Vickers Hardness Est.
0.459
GPa
Ductility
Ductile
Anisotropy
71.316
Lame λ
3.551
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
71.3160
Homogeneous Poisson ν
0.2100
Debye Temperature
229.0
K
Sound Velocity
1,507.3
m/s
Homogeneity
0.2100

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2036706
Reference Citation

The crystal structure and related material properties of TiCl3 were obtained from the Materials Project database (MP-ID: mp-2036706, 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_TiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03243525
_cell_length_b   6.03243730
_cell_length_c   6.16992070
_cell_angle_alpha   89.91747309
_cell_angle_beta   89.91746494
_cell_angle_gamma   120.37827142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl3
_chemical_formula_sum   'Ti2 Cl6'
_cell_volume   193.69830372
_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  0.67664826  0.32335174  0.00000000  1.0
  Ti  Ti1  1  0.32335174  0.67664826  -0.00000000  1.0
  Cl  Cl2  1  0.65518537  0.65518537  0.78681055  1.0
  Cl  Cl3  1  0.34481463  0.34481463  0.21318945  1.0
  Cl  Cl4  1  -0.00207825  0.34505549  0.76553967  1.0
  Cl  Cl5  1  0.34505549  -0.00207825  0.76553967  1.0
  Cl  Cl6  1  0.65494451  0.00207825  0.23446033  1.0
  Cl  Cl7  1  0.00207825  0.65494451  0.23446033  1.0
Get direct link