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YTlO2

Elasticity Data ELA

MP-ID: mp-755544 · Space group: R-3m (#166)

Basic Information

Formula
YTlO2
MP-ID
mp-755544
Elements
3
Sites
4
Density
7.7770
g/cm³
Volume
69.46
ų
Cell a
6.8095
Å
Cell b
6.8095
Å
Cell c
6.8095
Å
α Angle
29.89
°
β Angle
29.89
°
γ Angle
29.89
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
13.62 6.5006 23.2 (1,1,1)
27.44 3.2503 44.9 (2,2,2)
29.72 3.0055 19.2 (1,0,0)
30.79 2.9039 90.9 (1,1,0)
34.76 2.5808 100.0 (2,1,1)
37.50 2.3986 14.3 (2,2,1)
41.68 2.1669 4.0 (3,3,3)
44.08 2.0545 1.2 (2,2,3)
44.08 2.0545 2.4 (3,2,2)
47.82 1.9023 36.2 (3,3,2)
52.08 1.7562 32.1 (1,0,-1)
54.09 1.6955 5.6 (2,1,0)
56.01 1.6418 7.2 (3,3,4)
56.01 1.6418 14.4 (4,3,3)
56.64 1.6251 6.5 (4,4,4)
59.86 1.5451 31.5 (3,2,1)
60.44 1.5317 1.6 (4,4,3)
61.12 1.5163 1.8 (1,-1,1)
61.73 1.5028 4.5 (0,0,2)
61.73 1.5028 8.9 (2,0,0)
64.14 1.4519 5.4 (2,2,0)
64.14 1.4519 10.9 (2,0,2)
65.92 1.4170 1.8 (3,1,1)
68.81 1.3644 5.3 (4,3,2)
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Energy Properties

Formation Energy/atom
-2.67966
eV/atom
Energy/atom
-7.37378
eV/atom
Energy above Hull
0.0968
eV/atom
Uncorrected Energy
-7.0303
eV/atom
Volume/atom
17.36
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.473
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
83.732
GPa
GVRH
34.596
GPa
Young's Modulus E
91.224
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.420
Vickers Hardness Est.
2.652
GPa
Ductility
Brittle
Anisotropy
1.886
Lame λ
60.668
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8860
Homogeneous Poisson ν
0.3180
Debye Temperature
281.0
K
Sound Velocity
2,361.4
m/s
Homogeneity
0.3180

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755544
Reference Citation

The crystal structure and related material properties of YTlO2 were obtained from the Materials Project database (MP-ID: mp-755544, 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_YTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80953831
_cell_length_b   6.80953831
_cell_length_c   6.80953838
_cell_angle_alpha   29.89187434
_cell_angle_beta   29.89187434
_cell_angle_gamma   29.89187344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlO2
_chemical_formula_sum   'Y1 Tl1 O2'
_cell_volume   69.45524451
_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
  Y  Y0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.22431700  0.22431700  0.22431700  1.0
  O  O3  1  0.77568300  0.77568300  0.77568300  1.0
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