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TeIr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10187 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TeIr
MP-ID
mp-10187
Elements
2
Sites
4
Density
12.8096
g/cm³
Volume
82.92
ų
Cell a
4.1114
Å
Cell b
4.1114
Å
Cell c
5.6641
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.01 3.5606 45.2 (1,0,-1,0)
29.64 3.0145 43.2 (1,0,-1,1)
31.59 2.8321 2.2 (0,0,0,2)
40.71 2.2165 100.0 (1,0,-1,2)
44.05 2.0557 62.1 (2,-1,-1,0)
51.32 1.7803 2.2 (2,-2,0,0)
51.32 1.7803 4.5 (2,0,-2,0)
53.99 1.6984 7.9 (2,0,-2,1)
55.05 1.6681 7.4 (1,0,-1,3)
55.21 1.6636 3.0 (2,-1,-1,2)
61.53 1.5072 29.9 (2,0,-2,2)
65.97 1.4160 6.2 (0,0,0,4)
69.90 1.3458 5.4 (3,-1,-2,0)
71.73 1.3158 5.1 (1,0,-1,4)
72.14 1.3093 4.4 (3,-1,-2,1)
72.14 1.3093 2.2 (2,1,-3,1)
73.05 1.2953 3.2 (2,0,-2,3)
78.73 1.2155 9.9 (3,-2,-1,2)
78.73 1.2155 19.7 (3,-1,-2,2)
81.01 1.1869 3.5 (3,-3,0,0)
81.01 1.1869 7.1 (3,0,-3,0)
82.77 1.1662 20.2 (2,-1,-1,4)
88.16 1.1082 3.1 (2,0,-2,4)
89.41 1.0959 3.9 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
0.01021
eV/atom
Energy/atom
-38.87808
eV/atom
Energy above Hull
0.2851
eV/atom
Uncorrected Energy
-5.9303
eV/atom
Volume/atom
20.73
ų
c/a Ratio
1.3777

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
144.366
GPa
GVRH
28.444
GPa
Young's Modulus E
80.073
GPa
Poisson Ratio ν
0.408
Pugh Ratio K/G
5.075
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.330
Lame λ
125.403
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.434
Family
Binary Alloy
Matrix Element
Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3300
Homogeneous Poisson ν
0.4080
Debye Temperature
216.8
K
Sound Velocity
1,688.6
m/s
Homogeneity
0.4080

Related Tasks

Related computation task IDs (5)
aaaddvik aaadmijn aaadszwr aaaeuiqp aaafilid

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10187
Reference Citation

The crystal structure and related material properties of TeIr were obtained from the Materials Project database (MP-ID: mp-10187, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11140820
_cell_length_b   4.11140820
_cell_length_c   5.66414300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr
_chemical_formula_sum   'Te2 Ir2'
_cell_volume   82.91746608
_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  0.66666700  0.33333300  0.75000000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.25000000  1.0
  Ir  Ir2  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0
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