Zr3Ir

传统材料 TRA

MP-ID: mp-30748 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Zr3Ir

MP-ID

mp-30748

Elements

Sites

Density

9.2971

g/cm³

Volume

332.85

Å³

Cell a

5.7382

Cell b

8.1398

Cell c

8.1398

α Angle

82.85

β Angle

69.34

γ Angle

69.34

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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
11.62	7.6161	44.0	(0,1,0)
17.51	5.0656	15.4	(1,1,1)
17.51	5.0644	30.8	(1,1,0)
17.52	5.0630	15.4	(1,0,0)
23.36	3.8081	85.2	(0,2,0)
24.12	3.6903	31.1	(1,2,1)
24.12	3.6898	31.1	(1,2,0)
24.13	3.6888	15.5	(1,1,-1)
24.13	3.6888	15.5	(1,-1,1)
24.13	3.6883	31.1	(1,0,-1)
26.16	3.4061	1.1	(0,1,-2)
26.16	3.4061	1.1	(0,2,-1)
26.16	3.4060	2.2	(0,2,1)
29.34	3.0444	10.5	(1,2,2)
29.34	3.0436	20.8	(1,2,-1)
29.35	3.0427	10.4	(1,-1,-1)
31.17	2.8691	16.5	(2,1,1)
33.27	2.6927	20.8	(0,2,-2)
33.27	2.6927	20.9	(0,2,2)
33.37	2.6853	46.9	(2,2,1)
33.37	2.6853	46.9	(2,1,2)
33.38	2.6845	93.7	(2,1,0)
33.82	2.6503	45.7	(1,3,1)
33.82	2.6501	45.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.59942

eV/atom

Energy/atom

-30.75160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7516

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

1.4185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0886

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.886

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Related Tasks

Related computation task IDs (5)

aaadnhvq aaadrkbg aaaekzhd aaaeufon aaafrxui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30748

Reference Citation

The crystal structure and related material properties of Zr3Ir were obtained from the Materials Project database (MP-ID: mp-30748, 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_Zr3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73823272
_cell_length_b   8.13977792
_cell_length_c   8.13977809
_cell_angle_alpha   82.84758397
_cell_angle_beta   69.33584129
_cell_angle_gamma   69.33582675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ir
_chemical_formula_sum   'Zr12 Ir4'
_cell_volume   332.84648263
_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
  Zr  Zr0  1  0.96056240  0.99974827  0.58940436  1.0
  Zr  Zr1  1  0.45009156  0.58962705  0.00024251  1.0
  Zr  Zr2  1  0.03943760  0.41059564  0.00025173  1.0
  Zr  Zr3  1  0.54990844  0.99975749  0.41037295  1.0
  Zr  Zr4  1  0.85420822  0.64605124  0.64610623  1.0
  Zr  Zr5  1  0.50000000  0.64608286  0.35391714  1.0
  Zr  Zr6  1  0.50000000  0.35393634  0.64606366  1.0
  Zr  Zr7  1  0.14579178  0.35389377  0.35394776  1.0
  Zr  Zr8  1  0.35748683  0.00016722  0.80781960  1.0
  Zr  Zr9  1  0.83560593  0.80806168  0.99993923  1.0
  Zr  Zr10  1  0.64251317  0.19218040  0.99983278  1.0
  Zr  Zr11  1  0.16439407  0.00006077  0.19193832  1.0
  Ir  Ir12  1  0.70761537  0.29224555  0.29224494  1.0
  Ir  Ir13  1  1.00000000  0.29216459  0.70783541  1.0
  Ir  Ir14  1  0.00000000  0.70766906  0.29233094  1.0
  Ir  Ir15  1  0.29238463  0.70775506  0.70775445  1.0

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