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TbI3

Elasticity Data ELA

MP-ID: mp-863264 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TbI3
MP-ID
mp-863264
Elements
2
Sites
8
Density
4.0935
g/cm³
Volume
437.81
ų
Cell a
11.2301
Å
Cell b
11.2301
Å
Cell c
4.0086
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
9.09 9.7256 100.0 (1,0,-1,0)
15.78 5.6151 25.9 (2,-1,-1,0)
18.24 4.8628 60.6 (2,0,-2,0)
24.01 3.7061 3.7 (1,0,-1,1)
24.21 3.6759 16.0 (3,-2,-1,0)
24.21 3.6759 8.0 (3,-1,-2,0)
28.86 3.0931 89.9 (2,0,-2,1)
31.88 2.8075 15.0 (4,-2,-2,0)
33.06 2.7092 9.9 (2,-3,1,1)
33.06 2.7092 19.9 (3,-1,-2,1)
33.21 2.6974 22.2 (4,-1,-3,0)
35.62 2.5207 44.4 (3,0,-3,1)
40.30 2.2379 37.8 (4,-1,-3,1)
40.43 2.2312 4.2 (3,-5,2,0)
40.43 2.2312 8.5 (5,-2,-3,0)
42.60 2.1223 4.8 (5,-4,-1,0)
42.60 2.1223 2.4 (5,-1,-4,0)
43.53 2.0789 7.3 (4,-4,0,1)
43.53 2.0789 3.6 (4,0,-4,1)
45.24 2.0043 10.5 (0,0,0,2)
46.25 1.9630 3.9 (1,0,-1,2)
46.59 1.9495 1.5 (3,-5,2,1)
46.59 1.9495 3.0 (5,-2,-3,1)
46.70 1.9451 3.3 (5,-5,0,0)
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Energy Properties

Formation Energy/atom
-1.66133
eV/atom
Energy/atom
-3.96380
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.7911
eV/atom
Volume/atom
54.73
ų
c/a Ratio
0.3569

Electronic Properties

Metallic
Non-metal
Band Gap
2.093
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
3.138
GPa
GVRH
2.630
GPa
Young's Modulus E
6.167
GPa
Poisson Ratio ν
0.172
Pugh Ratio K/G
1.193
Vickers Hardness Est.
0.000
GPa
Ductility
Ductile
Anisotropy
10.506
Lame λ
1.385
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.5060
Homogeneous Poisson ν
0.1720
Homogeneity
0.1720

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863264
Reference Citation

The crystal structure and related material properties of TbI3 were obtained from the Materials Project database (MP-ID: mp-863264, 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_TbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23011483
_cell_length_b   11.23011595
_cell_length_c   4.00855111
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbI3
_chemical_formula_sum   'Tb2 I6'
_cell_volume   437.81081202
_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
  Tb  Tb0  1  0.33333300  0.66666700  0.74999900  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.25000000  1.0
  I  I2  1  0.21447559  0.42895419  0.25000000  1.0
  I  I3  1  0.57104781  0.78552541  0.25000000  1.0
  I  I4  1  0.21447659  0.78552541  0.25000000  1.0
  I  I5  1  0.78552441  0.57104781  0.74999900  1.0
  I  I6  1  0.42895419  0.21447559  0.74999900  1.0
  I  I7  1  0.78552441  0.21447559  0.74999900  1.0
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