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SmTaO4

Elasticity Data ELA

MP-ID: mp-12931 · Space group: P2/c (#13)

Basic Information

Formula
SmTaO4
MP-ID
mp-12931
Elements
3
Sites
12
Density
8.5032
g/cm³
Volume
154.39
ų
Cell a
5.2027
Å
Cell b
5.3940
Å
Cell c
5.5393
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
96.68
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
16.00 5.5393 5.2 (0,0,1)
17.16 5.1674 1.8 (1,0,0)
23.10 3.8509 1.3 (0,1,1)
23.55 3.7785 10.0 (1,0,1)
27.71 3.2195 100.0 (1,-1,1)
30.08 2.9710 79.6 (1,1,1)
32.32 2.7696 19.0 (0,0,2)
33.45 2.6787 25.0 (0,2,0)
34.72 2.5837 19.0 (2,0,0)
36.52 2.4603 8.3 (0,1,2)
38.45 2.3415 1.0 (2,0,1)
41.49 2.1767 6.4 (1,1,2)
43.02 2.1025 3.3 (1,2,1)
45.87 1.9782 16.9 (2,-2,0)
47.20 1.9255 21.5 (0,2,2)
48.17 1.8893 21.6 (2,0,2)
48.89 1.8630 1.0 (2,-2,1)
49.36 1.8464 1.2 (0,0,3)
49.79 1.8313 4.9 (2,-1,2)
51.95 1.7601 11.6 (2,2,0)
52.41 1.7457 1.2 (0,1,3)
52.64 1.7388 6.8 (1,0,3)
52.73 1.7360 4.8 (2,1,2)
54.87 1.6732 7.6 (1,-1,3)
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Energy Properties

Formation Energy/atom
-3.69975
eV/atom
Energy/atom
-9.76264
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5766
eV/atom
Volume/atom
12.87
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.966
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
148.256
GPa
GVRH
67.474
GPa
Young's Modulus E
175.758
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.197
Vickers Hardness Est.
6.356
GPa
Ductility
Brittle
Anisotropy
0.330
Lame λ
103.273
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3300
Homogeneous Poisson ν
0.3020
Debye Temperature
518.7
K
Sound Velocity
3,147.4
m/s
Homogeneity
0.3020

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12931
Reference Citation

The crystal structure and related material properties of SmTaO4 were obtained from the Materials Project database (MP-ID: mp-12931, 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_SmTaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20272281
_cell_length_b   5.39397885
_cell_length_c   5.53927078
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.68257351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTaO4
_chemical_formula_sum   'Sm2 Ta2 O8'
_cell_volume   154.39452527
_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
  Sm  Sm0  1  0.00000000  0.75000000  0.76453039  1.0
  Sm  Sm1  1  0.00000000  0.25000000  0.23546961  1.0
  Ta  Ta2  1  0.50000000  0.25000000  0.69096825  1.0
  Ta  Ta3  1  0.50000000  0.75000000  0.30903175  1.0
  O  O4  1  0.72812285  0.01027639  0.56127298  1.0
  O  O5  1  0.27187715  0.48972361  0.56127298  1.0
  O  O6  1  0.27187715  0.98972361  0.43872702  1.0
  O  O7  1  0.72812285  0.51027639  0.43872702  1.0
  O  O8  1  0.25482455  0.60586391  0.08785132  1.0
  O  O9  1  0.74517545  0.89413609  0.08785132  1.0
  O  O10  1  0.74517545  0.39413609  0.91214868  1.0
  O  O11  1  0.25482455  0.10586391  0.91214868  1.0
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