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TiCdO3

Elasticity Data ELA

MP-ID: mp-20940 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TiCdO3
MP-ID
mp-20940
Elements
3
Sites
20
Density
6.0294
g/cm³
Volume
229.44
ų
Cell a
5.4008
Å
Cell b
5.5230
Å
Cell c
7.6922
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
23.03 3.8614 16.1 (1,1,0)
23.13 3.8461 8.9 (0,0,2)
25.82 3.4510 7.0 (1,1,1)
32.42 2.7615 24.2 (0,2,0)
32.87 2.7250 100.0 (1,1,2)
33.18 2.7004 24.7 (2,0,0)
34.51 2.5991 4.0 (0,2,1)
38.88 2.3163 1.2 (1,0,3)
38.93 2.3136 1.7 (2,1,1)
40.20 2.2432 12.1 (0,2,2)
40.83 2.2100 12.4 (2,0,2)
42.31 2.1360 3.5 (1,1,3)
47.07 1.9307 26.0 (2,2,0)
47.27 1.9230 15.4 (0,0,4)
48.45 1.8790 3.1 (0,2,3)
48.62 1.8726 4.9 (2,2,1)
53.07 1.7255 2.7 (2,2,2)
53.21 1.7214 3.6 (1,1,4)
53.54 1.7116 2.1 (3,1,0)
53.95 1.6995 8.2 (1,3,1)
54.96 1.6708 1.2 (3,1,1)
58.12 1.5872 14.4 (1,3,2)
58.49 1.5781 10.1 (0,2,4)
58.96 1.5664 10.8 (2,0,4)
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Energy Properties

Formation Energy/atom
-2.63189
eV/atom
Energy/atom
-7.37177
eV/atom
Energy above Hull
0.0396
eV/atom
Uncorrected Energy
-6.9596
eV/atom
Volume/atom
11.47
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.464
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
146.930
GPa
GVRH
62.805
GPa
Young's Modulus E
164.917
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.339
Vickers Hardness Est.
5.337
GPa
Ductility
Brittle
Anisotropy
0.501
Lame λ
105.060
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5010
Homogeneous Poisson ν
0.3130
Debye Temperature
520.0
K
Sound Velocity
3,611.0
m/s
Homogeneity
0.3130

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20940
Reference Citation

The crystal structure and related material properties of TiCdO3 were obtained from the Materials Project database (MP-ID: mp-20940, 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_TiCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40074700
_cell_length_b   5.52300900
_cell_length_c   7.69216300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdO3
_chemical_formula_sum   'Ti4 Cd4 O12'
_cell_volume   229.44471705
_cell_formula_units_Z   4
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  0.75657100  0.66841200  0.25074900  1.0
  Ti  Ti1  1  0.24342900  0.16841200  0.74925100  1.0
  Ti  Ti2  1  0.24342900  0.16841200  0.25074900  1.0
  Ti  Ti3  1  0.75657100  0.66841200  0.74925100  1.0
  Cd  Cd4  1  0.26100300  0.69459500  0.50000000  1.0
  Cd  Cd5  1  0.73899700  0.19459500  0.50000000  1.0
  Cd  Cd6  1  0.75025900  0.11669600  0.00000000  1.0
  Cd  Cd7  1  0.24974100  0.61669600  0.00000000  1.0
  O  O8  1  0.04985000  0.84138400  0.79524000  1.0
  O  O9  1  0.95015000  0.34138400  0.20476000  1.0
  O  O10  1  0.95015000  0.34138400  0.79524000  1.0
  O  O11  1  0.04985000  0.84138400  0.20476000  1.0
  O  O12  1  0.44457500  0.43941100  0.70249400  1.0
  O  O13  1  0.55542500  0.93941100  0.29750600  1.0
  O  O14  1  0.55542500  0.93941100  0.70249400  1.0
  O  O15  1  0.44457500  0.43941100  0.29750600  1.0
  O  O16  1  0.16199300  0.11098400  0.50000000  1.0
  O  O17  1  0.83800700  0.61098400  0.50000000  1.0
  O  O18  1  0.33673800  0.16941100  0.00000000  1.0
  O  O19  1  0.66326200  0.66941100  0.00000000  1.0
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