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Te2Ir

Traditional Materials TRA

MP-ID: mp-1103512 · Space group: P-1 (#2)

Basic Information

Formula
Te2Ir
MP-ID
mp-1103512
Elements
2
Sites
15
Density
9.8827
g/cm³
Volume
375.88
ų
Cell a
3.9929
Å
Cell b
6.8137
Å
Cell c
14.6023
Å
α Angle
97.23
°
β Angle
92.43
°
γ Angle
106.85
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
15.83 5.5974 100.0 (0,1,1)
25.52 3.4899 2.9 (1,0,-2)
26.40 3.3756 2.4 (1,-1,2)
26.50 3.3637 2.8 (0,1,-4)
30.43 2.9375 86.7 (1,1,-1)
30.52 2.9294 8.9 (1,-2,0)
30.73 2.9093 67.9 (1,-2,1)
30.97 2.8872 82.9 (0,0,5)
31.57 2.8339 2.4 (1,-2,-1)
31.98 2.7987 1.4 (0,2,2)
32.20 2.7803 3.2 (1,-2,2)
33.79 2.6529 1.5 (1,-2,-2)
34.76 2.5805 1.8 (1,-2,3)
36.98 2.4306 1.2 (1,-2,-3)
38.25 2.3532 2.2 (1,-2,4)
40.97 2.2031 20.2 (1,-2,-4)
41.55 2.1737 1.3 (0,3,-1)
41.62 2.1699 16.9 (1,-3,0)
41.74 2.1641 25.7 (1,2,0)
41.93 2.1548 23.5 (0,1,6)
42.07 2.1480 17.1 (0,3,-2)
42.24 2.1394 18.8 (1,1,4)
42.45 2.1292 7.6 (1,-2,5)
42.74 2.1154 4.3 (1,-3,-1)
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Energy Properties

Formation Energy/atom
-0.33452
eV/atom
Energy/atom
-34.73245
eV/atom
Energy above Hull
0.0320
eV/atom
Uncorrected Energy
-34.7325
eV/atom
Volume/atom
25.06
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.681
Family
Binary Alloy
Matrix Element
Te · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103512
Reference Citation

The crystal structure and related material properties of Te2Ir were obtained from the Materials Project database (MP-ID: mp-1103512, 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_Te2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99288253
_cell_length_b   6.81366174
_cell_length_c   14.60232987
_cell_angle_alpha   97.23022902
_cell_angle_beta   92.42743450
_cell_angle_gamma   106.85322197
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Ir
_chemical_formula_sum   'Te10 Ir5'
_cell_volume   375.88452231
_cell_formula_units_Z   5
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  0.78147497  0.69209343  0.08708051  1.0
  Te  Te1  1  0.47788645  0.83589542  0.88636333  1.0
  Te  Te2  1  0.05025913  0.05113361  0.68343079  1.0
  Te  Te3  1  0.62945176  0.26391238  0.48131883  1.0
  Te  Te4  1  0.20039782  0.47113173  0.27622451  1.0
  Te  Te5  1  0.52211355  0.16410458  0.11363667  1.0
  Te  Te6  1  0.21852503  0.30790657  0.91291949  1.0
  Te  Te7  1  0.79960218  0.52886827  0.72377549  1.0
  Te  Te8  1  0.37054824  0.73608762  0.51868117  1.0
  Te  Te9  1  0.94974087  0.94886639  0.31656921  1.0
  Ir  Ir10  1  0.85810518  0.57072933  0.91113637  1.0
  Ir  Ir11  1  0.42555673  0.78934649  0.70354362  1.0
  Ir  Ir12  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir13  1  0.14189482  0.42927067  0.08886363  1.0
  Ir  Ir14  1  0.57444327  0.21065351  0.29645638  1.0
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