CsIr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985281 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsIr

MP-ID

mp-985281

Elements

Sites

Density

9.6389

g/cm³

Volume

56.01

Å³

Cell a

3.1441

Cell b

4.4464

Cell c

5.6660

α Angle

90.00

β Angle

90.00

γ Angle

45.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
15.64	5.6660	9.2	(0,0,1)
28.39	3.1441	4.7	(0,1,0)
31.58	2.8330	54.3	(0,0,2)
32.57	2.7492	100.0	(0,1,1)
32.57	2.7492	100.0	(1,1,1)
40.58	2.2232	27.4	(1,2,0)
40.58	2.2232	27.4	(1,0,0)
42.97	2.1047	1.7	(0,1,2)
42.97	2.1047	1.7	(1,1,2)
43.74	2.0696	1.6	(1,2,1)
43.74	2.0696	1.6	(1,0,1)
52.31	1.7490	52.7	(1,2,2)
56.87	1.6190	41.1	(0,1,3)
58.73	1.5721	9.3	(0,2,0)
58.73	1.5721	9.3	(2,2,0)
65.95	1.4165	6.6	(0,0,4)
68.23	1.3746	12.0	(0,2,2)
68.23	1.3746	12.0	(2,2,2)
68.79	1.3647	11.7	(1,3,1)
68.79	1.3647	23.4	(2,3,1)
68.79	1.3647	11.7	(2,1,1)
80.38	1.1946	15.4	(1,2,4)
86.24	1.1279	6.6	(1,3,3)
86.24	1.1279	13.1	(2,3,3)

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Energy Properties

Formation Energy/atom

1.55730

eV/atom

Energy/atom

-37.17661

eV/atom

Energy above Hull

1.5573

eV/atom

Uncorrected Energy

-37.1766

eV/atom

Volume/atom

28.01

Å³

c/a Ratio

1.8021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0593

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018910

μB/Å³

Elastic Properties

K_VRH

44.499

GPa

G_VRH

15.369

GPa

Young's Modulus E

41.347

GPa

Poisson Ratio ν

0.345

Pugh Ratio K/G

2.895

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.161

Lame λ

34.253

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

Cs · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.1610

Homogeneous Poisson ν

0.3450

Debye Temperature

165.7

Sound Velocity

1,418.8

m/s

Homogeneity

0.3450

Related Tasks

Related computation task IDs (5)

aaadnrei aaadtsjl aaaehluw aaaetrox aaafcngc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985281

Reference Citation

The crystal structure and related material properties of CsIr were obtained from the Materials Project database (MP-ID: mp-985281, 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_CsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14409807
_cell_length_b   4.44642721
_cell_length_c   5.66600730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   45.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsIr
_chemical_formula_sum   'Cs1 Ir1'
_cell_volume   56.01049397
_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
  Cs  Cs0  1  0.00000000  -0.00000000  0.00000000  1.0
  Ir  Ir1  1  0.99999900  0.50000000  0.50000100  1.0

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