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TiTlPS5

Elasticity Data ELA

MP-ID: mp-1542940 · Space group: C2/m (#12)

Basic Information

Formula
TiTlPS5
MP-ID
mp-1542940
Elements
4
Sites
16
Density
3.4003
g/cm³
Volume
433.21
ų
Cell a
6.7673
Å
Cell b
7.1251
Å
Cell c
9.8269
Å
α Angle
111.15
°
β Angle
100.56
°
γ Angle
90.14
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
9.84 8.9847 50.4 (0,0,1)
13.35 6.6342 42.7 (1,0,0)
13.36 6.6265 2.0 (0,1,0)
13.37 6.6202 2.0 (0,1,-1)
14.95 5.9248 100.0 (1,0,-1)
18.12 4.8952 20.3 (1,0,1)
18.20 4.8739 33.2 (1,-1,0)
18.25 4.8613 33.0 (1,1,-1)
19.35 4.5880 8.1 (0,1,1)
19.37 4.5818 8.1 (0,1,-2)
19.60 4.5286 22.3 (1,-1,1)
19.63 4.5225 22.2 (1,1,0)
19.76 4.4923 22.7 (0,0,2)
21.59 4.1159 11.9 (1,0,-2)
21.81 4.0755 29.5 (1,-1,-1)
21.86 4.0652 29.5 (1,1,-2)
25.00 3.5625 44.5 (0,2,-1)
25.22 3.5311 20.2 (1,-1,2)
25.23 3.5301 20.0 (1,1,1)
26.06 3.4196 38.8 (1,0,2)
26.75 3.3328 23.0 (2,0,-1)
26.88 3.3171 42.3 (2,0,0)
26.91 3.3133 48.0 (0,2,0)
26.94 3.3101 48.6 (0,2,-2)
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Energy Properties

Formation Energy/atom
-1.03175
eV/atom
Energy/atom
-5.57793
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.2636
eV/atom
Volume/atom
27.08
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.181
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
9.808
GPa
GVRH
4.580
GPa
Young's Modulus E
11.889
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.141
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
6.834
Lame λ
6.755
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.8340
Homogeneous Poisson ν
0.2980
Debye Temperature
128.5
K
Sound Velocity
1,296.0
m/s
Homogeneity
0.2980

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1542940
Reference Citation

The crystal structure and related material properties of TiTlPS5 were obtained from the Materials Project database (MP-ID: mp-1542940, 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_TiTlPS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76725864
_cell_length_b   7.12507077
_cell_length_c   9.82685487
_cell_angle_alpha   111.15035208
_cell_angle_beta   100.55542855
_cell_angle_gamma   90.13700990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlPS5
_chemical_formula_sum   'Ti2 Tl2 P2 S10'
_cell_volume   433.21355384
_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  0.49999900  0.27631300  0.00006100  1.0
  Ti  Ti1  1  0.50000100  0.72368700  0.99993900  1.0
  Tl  Tl2  1  0.72209600  0.71377300  0.42795400  1.0
  Tl  Tl3  1  0.27790400  0.28622700  0.57204600  1.0
  P  P4  1  0.28054200  0.86832800  0.73639100  1.0
  P  P5  1  0.71945800  0.13167200  0.26360900  1.0
  S  S6  1  0.17405400  0.68195600  0.83098000  1.0
  S  S7  1  0.34730700  0.56094600  0.12307500  1.0
  S  S8  1  0.41319300  0.08280500  0.16682700  1.0
  S  S9  1  0.58680700  0.91719500  0.83317300  1.0
  S  S10  1  0.17403500  0.14833100  0.83109000  1.0
  S  S11  1  0.77714200  0.24189200  0.48503000  1.0
  S  S12  1  0.65269300  0.43905400  0.87692500  1.0
  S  S13  1  0.22285800  0.75810800  0.51497000  1.0
  S  S14  1  0.82596500  0.85166900  0.16891000  1.0
  S  S15  1  0.82594600  0.31804400  0.16902000  1.0
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