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TeBr2

Elasticity Data ELA

MP-ID: mp-863764 · Space group: P4_2/mnm (#136)

Basic Information

Formula
TeBr2
MP-ID
mp-863764
Elements
2
Sites
6
Density
3.2647
g/cm³
Volume
292.37
ų
Cell a
8.6201
Å
Cell b
8.6201
Å
Cell c
3.9346
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.53 6.0954 100.0 (1,1,0)
20.61 4.3101 3.5 (2,0,0)
23.07 3.8550 37.8 (2,1,0)
24.88 3.5794 2.9 (1,0,1)
26.97 3.3057 23.7 (1,1,1)
29.30 3.0477 16.6 (2,2,0)
32.52 2.7536 53.1 (2,1,1)
32.86 2.7259 1.5 (3,1,0)
37.32 2.4094 11.3 (2,2,1)
38.81 2.3205 50.5 (3,0,1)
43.28 2.0907 5.9 (4,1,0)
44.33 2.0432 2.0 (3,2,1)
44.60 2.0318 16.9 (3,3,0)
46.14 1.9673 7.7 (0,0,2)
47.15 1.9275 9.7 (4,2,0)
48.63 1.8722 8.9 (1,1,2)
49.36 1.8462 18.0 (4,1,1)
52.20 1.7523 7.8 (2,1,2)
52.89 1.7310 6.9 (4,2,1)
54.26 1.6906 5.7 (5,1,0)
55.60 1.6529 5.4 (2,2,2)
57.58 1.6007 3.3 (5,2,0)
59.51 1.5533 5.6 (5,1,1)
60.78 1.5238 2.5 (4,4,0)
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Energy Properties

Formation Energy/atom
-0.54153
eV/atom
Energy/atom
-2.68060
eV/atom
Energy above Hull
0.1378
eV/atom
Uncorrected Energy
-2.3246
eV/atom
Volume/atom
48.73
ų
c/a Ratio
0.4564

Electronic Properties

Metallic
Non-metal
Band Gap
0.672
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
2.772
GPa
GVRH
1.687
GPa
Young's Modulus E
4.207
GPa
Poisson Ratio ν
0.247
Pugh Ratio K/G
1.643
Vickers Hardness Est.
0.000
GPa
Ductility
Ductile
Anisotropy
41.258
Lame λ
1.647
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
41.2580
Homogeneous Poisson ν
0.2470
Homogeneity
0.2470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863764
Reference Citation

The crystal structure and related material properties of TeBr2 were obtained from the Materials Project database (MP-ID: mp-863764, 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_TeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62013000
_cell_length_b   8.62013000
_cell_length_c   3.93463500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeBr2
_chemical_formula_sum   'Te2 Br4'
_cell_volume   292.36951126
_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
  Te  Te0  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te1  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br2  1  0.33661800  0.33661800  0.00000000  1.0
  Br  Br3  1  0.66338200  0.66338200  0.00000000  1.0
  Br  Br4  1  0.16338200  0.83661800  0.50000000  1.0
  Br  Br5  1  0.83661800  0.16338200  0.50000000  1.0
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