IrW

传统材料 TRA

MP-ID: mp-30744 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

IrW

MP-ID

mp-30744

Elements

Sites

Density

20.8845

g/cm³

Volume

59.80

Å³

Cell a

2.7730

Cell b

4.4695

Cell c

4.8251

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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 17)

2θ	d (Å)	I	hkl
37.27	2.4126	15.9	(0,0,2)
37.40	2.4042	18.6	(1,0,1)
40.36	2.2347	36.8	(0,2,0)
42.58	2.1230	41.4	(0,1,2)
42.70	2.1173	100.0	(1,1,1)
56.10	1.6395	9.9	(0,2,2)
56.20	1.6368	11.7	(1,2,1)
67.30	1.3913	16.1	(1,0,3)
67.56	1.3865	8.2	(2,0,0)
74.91	1.2676	8.0	(0,3,2)
75.00	1.2664	19.4	(1,3,1)
79.78	1.2021	3.6	(2,0,2)
81.49	1.1811	19.2	(1,2,3)
81.74	1.1782	9.8	(2,2,0)
82.90	1.1646	8.6	(0,1,4)
83.23	1.1609	12.3	(2,1,2)
87.25	1.1174	4.3	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.29573

eV/atom

Energy/atom

-52.15930

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.1593

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

1.7401

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

333.760

GPa

G_VRH

184.951

GPa

Young's Modulus E

468.343

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.805

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.075

Lame λ

210.459

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvza aaadtaiz aaaehdgp aaaeujeu aaafxgvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30744

Reference Citation

The crystal structure and related material properties of IrW were obtained from the Materials Project database (MP-ID: mp-30744, 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_IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77296140
_cell_length_b   4.46946766
_cell_length_c   4.82512239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW
_chemical_formula_sum   'Ir2 W2'
_cell_volume   59.80093263
_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
  Ir  Ir0  1  0.50000000  0.25000000  0.67756738  1.0
  Ir  Ir1  1  0.50000000  0.75000000  0.32243262  1.0
  W  W2  1  0.00000000  0.25000000  0.17262225  1.0
  W  W3  1  0.00000000  0.75000000  0.82737775  1.0

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