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ThH3

Elasticity Data ELA

MP-ID: mp-861653 · Space group: I4/mmm (#139)

Basic Information

Formula
ThH3
MP-ID
mp-861653
Elements
2
Sites
4
Density
9.5379
g/cm³
Volume
40.92
ų
Cell a
4.1359
Å
Cell b
4.1359
Å
Cell c
4.1359
Å
α Angle
129.63
°
β Angle
129.63
°
γ Angle
74.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 18)
2θd (Å)Ihkl
26.99 3.3031 29.2 (1,1,-1)
28.74 3.1064 100.0 (1,0,-1)
36.09 2.4889 27.8 (1,-1,0)
45.64 1.9878 30.5 (2,0,-1)
48.78 1.8668 24.3 (2,1,-2)
51.96 1.7599 10.5 (1,-1,1)
55.65 1.6516 4.3 (2,2,-2)
59.52 1.5532 13.6 (2,0,-2)
60.46 1.5313 26.0 (2,-1,-1)
68.14 1.3762 9.2 (2,2,-3)
74.03 1.2806 14.6 (3,0,-2)
76.56 1.2445 3.4 (2,-2,0)
77.11 1.2370 6.5 (3,2,-3)
79.60 1.2043 6.1 (3,1,-3)
82.90 1.1646 5.5 (3,-1,-1)
83.72 1.1552 5.4 (2,-1,-2)
87.67 1.1131 4.9 (2,-2,1)
88.88 1.1010 1.2 (3,3,-3)
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Energy Properties

Formation Energy/atom
-0.49153
eV/atom
Energy/atom
-21.45168
eV/atom
Energy above Hull
0.0718
eV/atom
Uncorrected Energy
-21.4517
eV/atom
Volume/atom
10.23
ų
c/a Ratio
1.0000

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
101.664
GPa
GVRH
30.932
GPa
Young's Modulus E
84.251
GPa
Poisson Ratio ν
0.362
Pugh Ratio K/G
3.287
Vickers Hardness Est.
0.701
GPa
Ductility
Brittle
Anisotropy
15.584
Lame λ
81.043
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
15.5840
Homogeneous Poisson ν
0.3620
Homogeneity
0.3620

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861653
Reference Citation

The crystal structure and related material properties of ThH3 were obtained from the Materials Project database (MP-ID: mp-861653, 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_ThH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13585410
_cell_length_b   4.13585410
_cell_length_c   4.13585410
_cell_angle_alpha   129.63135772
_cell_angle_beta   129.63135772
_cell_angle_gamma   73.99679148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThH3
_chemical_formula_sum   'Th1 H3'
_cell_volume   40.92391556
_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
  Th  Th0  1  -0.00000000  0.00000000  -0.00000000  1.0
  H  H1  1  0.75000100  0.25000100  0.50000000  1.0
  H  H2  1  0.25000100  0.75000100  0.50000000  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0
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