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As2Ir

Elasticity Data ELA

MP-ID: mp-15649 · Space group: P2_1/c (#14)

Basic Information

Formula
As2Ir
MP-ID
mp-15649
Elements
2
Sites
12
Density
10.7103
g/cm³
Volume
212.13
ų
Cell a
6.0937
Å
Cell b
6.0981
Å
Cell c
6.1940
Å
α Angle
90.00
°
β Angle
112.83
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
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
15.78 5.6162 2.9 (1,0,0)
21.32 4.1675 5.4 (0,1,1)
22.68 3.9201 100.0 (1,1,-1)
29.08 3.0710 4.3 (1,0,-2)
29.29 3.0491 42.2 (0,2,0)
30.11 2.9684 10.3 (1,1,1)
31.34 2.8543 49.3 (0,0,2)
31.87 2.8081 59.8 (2,0,0)
32.65 2.7428 3.3 (1,1,-2)
33.44 2.6796 1.1 (1,2,0)
34.23 2.6194 32.7 (1,2,-1)
34.70 2.5852 14.9 (0,1,2)
35.07 2.5588 5.4 (2,0,-2)
35.18 2.5507 16.0 (2,1,0)
38.14 2.3595 6.5 (2,1,-2)
40.64 2.2203 13.0 (1,0,2)
41.75 2.1637 5.2 (1,2,-2)
42.06 2.1484 1.0 (2,2,-1)
43.43 2.0838 22.5 (0,2,2)
43.67 2.0725 6.2 (2,1,1)
43.83 2.0656 27.2 (2,2,0)
46.32 1.9601 24.8 (2,2,-2)
46.50 1.9531 33.3 (1,1,-3)
47.26 1.9235 45.3 (3,1,-1)
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Energy Properties

Formation Energy/atom
-0.57107
eV/atom
Energy/atom
-27.82921
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8292
eV/atom
Volume/atom
17.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.816
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
152.046
GPa
GVRH
96.953
GPa
Young's Modulus E
239.873
GPa
Poisson Ratio ν
0.237
Pugh Ratio K/G
1.568
Vickers Hardness Est.
14.161
GPa
Ductility
Ductile
Anisotropy
0.446
Lame λ
87.411
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 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
0.4460
Homogeneous Poisson ν
0.2370
Debye Temperature
461.8
K
Sound Velocity
3,335.2
m/s
Homogeneity
0.2370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15649
Reference Citation

The crystal structure and related material properties of As2Ir were obtained from the Materials Project database (MP-ID: mp-15649, 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_As2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09372031
_cell_length_b   6.09813098
_cell_length_c   6.19400718
_cell_angle_alpha   90.00000000
_cell_angle_beta   112.83313667
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Ir
_chemical_formula_sum   'As8 Ir4'
_cell_volume   212.13472096
_cell_formula_units_Z   4
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
  As  As0  1  0.15441666  0.87400115  0.87411563  1.0
  As  As1  1  0.84558334  0.37400115  0.62588437  1.0
  As  As2  1  0.84558334  0.12599885  0.12588437  1.0
  As  As3  1  0.15441666  0.62599885  0.37411563  1.0
  As  As4  1  0.33827041  0.37113815  0.18387911  1.0
  As  As5  1  0.66172959  0.87113815  0.31612089  1.0
  As  As6  1  0.66172959  0.62886185  0.81612089  1.0
  As  As7  1  0.33827041  0.12886185  0.68387911  1.0
  Ir  Ir8  1  0.27221259  0.49955255  0.79151832  1.0
  Ir  Ir9  1  0.72778741  -0.00044745  0.70848168  1.0
  Ir  Ir10  1  0.72778741  0.50044745  0.20848168  1.0
  Ir  Ir11  1  0.27221259  0.00044745  0.29151832  1.0
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