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TmTh3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980014 · Space group: Pm-3m (#221)

Basic Information

Formula
TmTh3
MP-ID
mp-980014
Elements
2
Sites
4
Density
11.2354
g/cm³
Volume
127.85
ų
Cell a
5.0381
Å
Cell b
5.0378
Å
Cell c
5.0372
Å
α Angle
89.98
°
β Angle
89.98
°
γ Angle
90.02
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic 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
17.60 5.0381 1.5 (1,0,0)
17.60 5.0378 1.5 (0,1,0)
17.61 5.0372 1.5 (0,0,1)
30.74 2.9089 100.0 (1,-1,-1)
30.74 2.9089 100.0 (1,1,1)
30.74 2.9087 100.0 (1,-1,1)
30.75 2.9075 99.9 (1,1,-1)
35.64 2.5191 67.9 (2,0,0)
35.64 2.5189 67.9 (0,2,0)
35.65 2.5186 67.9 (0,0,2)
51.28 1.7815 24.7 (2,-2,0)
51.29 1.7814 24.7 (0,2,2)
51.29 1.7814 24.7 (2,0,2)
51.30 1.7809 24.6 (2,2,0)
51.30 1.7808 24.6 (2,0,-2)
51.31 1.7807 24.6 (0,2,-2)
60.99 1.5192 14.8 (1,-3,-1)
60.99 1.5192 14.8 (3,-1,1)
60.99 1.5191 14.8 (3,-1,-1)
60.99 1.5191 14.8 (3,1,1)
60.99 1.5191 14.8 (1,1,3)
61.00 1.5191 14.8 (1,3,1)
61.00 1.5190 14.8 (1,-3,1)
61.00 1.5189 14.8 (1,-1,-3)
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Energy Properties

Formation Energy/atom
0.04286
eV/atom
Energy/atom
-63.84385
eV/atom
Energy above Hull
0.0429
eV/atom
Uncorrected Energy
-63.8439
eV/atom
Volume/atom
31.96
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
52.713
GPa
GVRH
33.632
GPa
Young's Modulus E
83.201
GPa
Poisson Ratio ν
0.237
Pugh Ratio K/G
1.567
Vickers Hardness Est.
6.244
GPa
Ductility
Ductile
Anisotropy
0.758
Lame λ
30.292
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 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
0.613
Family
Binary Alloy
Matrix Element
Th · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7580
Homogeneous Poisson ν
0.2370
Homogeneity
0.2370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-980014
Reference Citation

The crystal structure and related material properties of TmTh3 were obtained from the Materials Project database (MP-ID: mp-980014, 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_TmTh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03811406
_cell_length_b   5.03783911
_cell_length_c   5.03719029
_cell_angle_alpha   89.97555511
_cell_angle_beta   89.98279057
_cell_angle_gamma   90.01753362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTh3
_chemical_formula_sum   'Tm1 Th3'
_cell_volume   127.84995138
_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  0.00000148  0.99999877  0.99999767  1.0
  Th  Th1  1  0.99999530  0.50000034  0.49999802  1.0
  Th  Th2  1  0.50000048  0.00000134  0.50000046  1.0
  Th  Th3  1  0.50000374  0.49999954  0.00000285  1.0
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