Ir3Se8

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9888 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ir3Se8

MP-ID

mp-9888

Elements

Sites

Density

9.1824

g/cm³

Volume

218.51

Å³

Cell a

6.0232

Cell b

6.0233

Cell c

6.0232

α Angle

90.26

β Angle

90.26

γ Angle

90.26

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.71	6.0232	48.0	(0,1,0)
14.71	6.0231	48.0	(1,0,0)
14.71	6.0231	48.0	(0,0,1)
20.81	4.2687	23.9	(1,-1,0)
20.81	4.2686	23.9	(0,1,-1)
20.81	4.2686	23.9	(1,0,-1)
20.90	4.2495	26.7	(1,0,1)
20.90	4.2494	26.7	(0,1,1)
20.90	4.2494	26.7	(1,1,0)
25.58	3.4828	37.1	(1,-1,1)
25.58	3.4827	37.1	(1,-1,-1)
25.58	3.4826	37.1	(1,1,-1)
25.73	3.4619	41.6	(1,1,1)
29.66	3.0116	100.0	(0,2,0)
29.66	3.0116	100.0	(2,0,0)
29.66	3.0116	100.0	(0,0,2)
33.20	2.6985	6.9	(1,-2,0)
33.20	2.6985	72.8	(2,-1,0)
33.20	2.6985	72.8	(0,2,-1)
33.20	2.6985	6.9	(0,1,-2)
33.20	2.6985	6.9	(2,0,-1)
33.20	2.6985	72.8	(1,0,-2)
33.32	2.6888	6.0	(2,0,1)
33.32	2.6888	14.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.36166

eV/atom

Energy/atom

-25.04989

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0499

eV/atom

Volume/atom

19.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

83.125

GPa

G_VRH

55.304

GPa

Young's Modulus E

135.796

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.503

Vickers Hardness Est.

9.986

GPa

Ductility

Ductile

Anisotropy

0.467

Lame λ

46.256

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.727

Element Family

N/A

Solute Fraction

0.273

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.722

Family

Binary Alloy

Matrix Element

Se · 0.727

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4670

Homogeneous Poisson ν

0.2280

Debye Temperature

382.2

Sound Velocity

2,717.6

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaadnern aaadsxdz aaaempil aaaetxha aaafcdcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9888

Reference Citation

The crystal structure and related material properties of Ir3Se8 were obtained from the Materials Project database (MP-ID: mp-9888, 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…

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Raw CIF Data

# generated using pymatgen
data_Ir3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02324324
_cell_length_b   6.02328439
_cell_length_c   6.02322229
_cell_angle_alpha   90.25733763
_cell_angle_beta   90.25576543
_cell_angle_gamma   90.25836842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Se8
_chemical_formula_sum   'Ir3 Se8'
_cell_volume   218.51411731
_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
  Ir  Ir0  1  0.50000000  -0.00000000  0.50000000  1.0
  Ir  Ir1  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  -0.00000000  1.0
  Se  Se3  1  0.38419769  0.11611564  0.87972052  1.0
  Se  Se4  1  0.11611238  0.87972251  0.38419946  1.0
  Se  Se5  1  0.87973968  0.38418612  0.11612289  1.0
  Se  Se6  1  0.37384736  0.37385481  0.37385341  1.0
  Se  Se7  1  0.62615264  0.62614519  0.62614659  1.0
  Se  Se8  1  0.12026032  0.61581388  0.88387711  1.0
  Se  Se9  1  0.88388762  0.12027749  0.61580054  1.0
  Se  Se10  1  0.61580231  0.88388436  0.12027948  1.0

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