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BiTeI

Elasticity Data ELA

MP-ID: mp-22965 · Space group: P3m1 (#156)

Basic Information

Formula
BiTeI
MP-ID
mp-22965
Elements
3
Sites
3
Density
6.3680
g/cm³
Volume
120.86
ų
Cell a
4.3957
Å
Cell b
4.3957
Å
Cell c
7.2227
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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 24)
2θd (Å)Ihkl
12.25 7.2227 35.3 (0,0,0,1)
23.37 3.8068 1.5 (0,1,-1,0)
23.37 3.8068 3.0 (1,0,-1,0)
24.65 3.6114 1.7 (0,0,0,2)
26.47 3.3677 100.0 (1,0,-1,1)
34.22 2.6200 19.7 (0,1,-1,2)
34.22 2.6200 39.4 (1,0,-1,2)
37.35 2.4076 4.9 (0,0,0,3)
41.07 2.1978 23.3 (1,1,-2,0)
41.07 2.1978 11.6 (2,-1,-1,0)
43.02 2.1027 10.6 (2,-1,-1,1)
44.53 2.0348 20.7 (1,0,-1,3)
48.49 1.8775 1.0 (1,1,-2,2)
49.52 1.8406 6.1 (0,2,-2,1)
49.52 1.8406 12.2 (2,0,-2,1)
50.55 1.8057 5.4 (0,0,0,4)
54.50 1.6838 5.3 (0,2,-2,2)
54.50 1.6838 10.6 (2,0,-2,2)
56.40 1.6315 3.2 (1,0,-1,4)
56.71 1.6232 8.9 (2,-1,-1,3)
62.17 1.4931 2.6 (0,2,-2,3)
62.17 1.4931 5.1 (2,0,-2,3)
66.23 1.4111 5.1 (1,2,-3,1)
66.23 1.4111 5.1 (2,1,-3,1)
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Energy Properties

Formation Energy/atom
-0.49643
eV/atom
Energy/atom
-3.34888
eV/atom
Energy above Hull
0.1160
eV/atom
Uncorrected Energy
-36.5818
eV/atom
Volume/atom
40.29
ų
c/a Ratio
1.6431

Electronic Properties

Metallic
Non-metal
Band Gap
1.275
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
5.729
GPa
GVRH
4.804
GPa
Young's Modulus E
11.264
GPa
Poisson Ratio ν
0.172
Pugh Ratio K/G
1.193
Vickers Hardness Est.
1.077
GPa
Ductility
Ductile
Anisotropy
20.097
Lame λ
2.526
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
20.0970
Homogeneous Poisson ν
0.1720
Debye Temperature
108.3
K
Sound Velocity
956.1
m/s
Homogeneity
0.1720

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22965
Reference Citation

The crystal structure and related material properties of BiTeI were obtained from the Materials Project database (MP-ID: mp-22965, database version v2026.09.28).

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_BiTeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39568684
_cell_length_b   4.39568769
_cell_length_c   7.22271835
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeI
_chemical_formula_sum   'Bi1 Te1 I1'
_cell_volume   120.86064636
_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
  Bi  Bi0  1  -0.00000000  0.00000000  0.92133509  1.0
  Te  Te1  1  0.66666700  0.33333300  0.68687904  1.0
  I  I2  1  0.33333300  0.66666700  0.21108586  1.0
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