ThIr5

Traditional Materials TRA

MP-ID: mp-312 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

ThIr5

MP-ID

mp-312

Elements

Sites

Density

18.6586

g/cm³

Volume

106.18

Å³

Cell a

5.3049

Cell b

5.3049

Cell c

4.3568

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.32	4.5942	8.0	(1,0,-1,0)
19.32	4.5942	4.0	(0,1,-1,0)
28.23	3.1613	19.6	(1,0,-1,1)
33.79	2.6525	21.1	(2,-1,-1,0)
39.22	2.2971	20.1	(2,0,-2,0)
39.22	2.2971	10.0	(0,2,-2,0)
39.79	2.2656	100.0	(2,-1,-1,1)
41.45	2.1784	32.5	(0,0,0,2)
44.59	2.0320	21.9	(2,0,-2,1)
44.59	2.0320	11.0	(0,2,-2,1)
46.12	1.9683	2.5	(1,0,-1,2)
52.71	1.7364	1.1	(2,1,-3,0)
54.51	1.6834	11.1	(2,-1,-1,2)
57.10	1.6130	1.9	(3,-1,-2,1)
57.10	1.6130	3.8	(2,1,-3,1)
58.38	1.5807	19.2	(2,0,-2,2)
60.45	1.5314	2.7	(3,0,-3,0)
60.45	1.5314	1.4	(0,3,-3,0)
64.50	1.4448	16.5	(3,0,-3,1)
64.50	1.4448	8.2	(0,3,-3,1)
67.66	1.3847	1.7	(1,0,-1,3)
69.19	1.3578	1.5	(3,-1,-2,2)
71.08	1.3262	6.8	(4,-2,-2,0)
71.08	1.3262	13.5	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.47705

eV/atom

Energy/atom

-56.35572

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-56.3557

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

0.8213

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

674.209

GPa

G_VRH

172.832

GPa

Young's Modulus E

477.679

GPa

Poisson Ratio ν

0.382

Pugh Ratio K/G

3.901

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-4.479

Lame λ

558.988

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Binary Alloy

Matrix Element

Ir · 0.833

Related Tasks

Related computation task IDs (5)

aaadmqwi aaadsvey aaaelkis aaaeuuff aaafcbhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-312

Reference Citation

The crystal structure and related material properties of ThIr5 were obtained from the Materials Project database (MP-ID: mp-312, 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

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Raw CIF Data

# generated using pymatgen
data_ThIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30491275
_cell_length_b   5.30491208
_cell_length_c   4.35680152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThIr5
_chemical_formula_sum   'Th1 Ir5'
_cell_volume   106.18295949
_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
  Th  Th0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ir  Ir1  1  0.33333300  0.66666700  -0.00000000  1.0
  Ir  Ir2  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir4  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir5  1  -0.00000000  0.50000000  0.50000000  1.0

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