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SmTlO2

Elasticity Data ELA

MP-ID: mp-754933 · Space group: R-3m (#166)

Basic Information

Formula
SmTlO2
MP-ID
mp-754933
Elements
3
Sites
4
Density
8.7323
g/cm³
Volume
73.54
ų
Cell a
6.8363
Å
Cell b
6.8363
Å
Cell c
6.8363
Å
α Angle
30.63
°
β Angle
30.63
°
γ Angle
30.63
°
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
13.60 6.5106 1.9 (1,1,1)
27.40 3.2553 44.3 (2,2,2)
28.91 3.0884 1.1 (0,0,1)
28.91 3.0884 2.1 (1,0,0)
30.00 2.9787 32.6 (1,1,0)
30.00 2.9787 65.3 (1,0,1)
34.04 2.6337 100.0 (2,1,1)
36.81 2.4415 1.0 (2,2,1)
36.81 2.4415 2.0 (2,1,2)
47.23 1.9246 12.2 (3,3,2)
47.23 1.9246 24.4 (3,2,3)
50.54 1.8058 22.2 (1,0,-1)
50.54 1.8058 11.1 (1,-1,0)
55.46 1.6567 14.4 (4,3,3)
55.46 1.6567 7.2 (3,3,4)
56.54 1.6276 6.5 (4,4,4)
58.45 1.5791 11.2 (3,2,1)
58.45 1.5791 22.5 (3,1,2)
59.90 1.5442 14.8 (2,0,0)
62.35 1.4893 5.7 (2,2,0)
62.35 1.4893 11.4 (2,0,2)
71.67 1.3169 10.6 (4,2,2)
74.47 1.2741 3.3 (5,5,4)
74.47 1.2741 6.5 (5,4,5)
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Energy Properties

Formation Energy/atom
-2.61975
eV/atom
Energy/atom
-6.86624
eV/atom
Energy above Hull
0.0993
eV/atom
Uncorrected Energy
-6.5227
eV/atom
Volume/atom
18.39
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.722
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
79.013
GPa
GVRH
31.987
GPa
Young's Modulus E
84.551
GPa
Poisson Ratio ν
0.322
Pugh Ratio K/G
2.470
Vickers Hardness Est.
2.272
GPa
Ductility
Brittle
Anisotropy
1.659
Lame λ
57.688
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
1.6590
Homogeneous Poisson ν
0.3220
Debye Temperature
299.0
K
Sound Velocity
2,143.8
m/s
Homogeneity
0.3220

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754933
Reference Citation

The crystal structure and related material properties of SmTlO2 were obtained from the Materials Project database (MP-ID: mp-754933, 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_SmTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83631892
_cell_length_b   6.83631892
_cell_length_c   6.83631848
_cell_angle_alpha   30.63239434
_cell_angle_beta   30.63239434
_cell_angle_gamma   30.63238841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTlO2
_chemical_formula_sum   'Sm1 Tl1 O2'
_cell_volume   73.54293162
_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
  Sm  Sm0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.22529700  0.22529700  0.22529700  1.0
  O  O3  1  0.77470300  0.77470300  0.77470300  1.0
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