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TmO3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979074 · Space group: Fm-3m (#225)

Basic Information

Formula
TmO3
MP-ID
mp-979074
Elements
2
Sites
4
Density
8.5715
g/cm³
Volume
42.03
ų
Cell a
3.9025
Å
Cell b
3.9025
Å
Cell c
3.9025
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 9)
2θd (Å)Ihkl
28.00 3.1864 100.0 (1,1,1)
32.45 2.7595 51.7 (1,1,0)
46.54 1.9513 76.2 (2,1,1)
55.20 1.6640 48.4 (2,2,1)
57.88 1.5932 14.1 (2,2,2)
67.94 1.3798 11.4 (2,2,0)
75.02 1.2661 20.2 (3,2,2)
77.32 1.2341 18.6 (3,2,1)
86.36 1.1266 23.7 (3,3,2)
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Energy Properties

Formation Energy/atom
-1.99170
eV/atom
Energy/atom
-6.82329
eV/atom
Energy above Hull
0.5646
eV/atom
Uncorrected Energy
-6.3080
eV/atom
Volume/atom
10.51
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.071380
μB/ų

Elastic Properties

KVRH
158.954
GPa
GVRH
14.701
GPa
Young's Modulus E
42.784
GPa
Poisson Ratio ν
0.455
Pugh Ratio K/G
10.812
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
90.509
Lame λ
149.153
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
O · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
90.5090
Homogeneous Poisson ν
0.4550
Homogeneity
0.4550

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979074
Reference Citation

The crystal structure and related material properties of TmO3 were obtained from the Materials Project database (MP-ID: mp-979074, 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_TmO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90251384
_cell_length_b   3.90251384
_cell_length_c   3.90251384
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmO3
_chemical_formula_sum   'Tm1 O3'
_cell_volume   42.02602921
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  O  O1  1  0.25000000  0.25000000  0.25000000  1.0
  O  O2  1  0.75000000  0.75000000  0.75000000  1.0
  O  O3  1  0.50000000  0.50000000  0.50000000  1.0
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