HfZr3

Traditional Materials TRA

MP-ID: mp-1184723 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfZr3

MP-ID

mp-1184723

Elements

Sites

Density

8.1011

g/cm³

Volume

185.36

Å³

Cell a

6.4588

Cell b

6.4588

Cell c

5.1308

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.84	5.5935	4.2	(1,0,-1,0)
23.53	3.7811	9.5	(1,0,-1,1)
27.62	3.2294	1.5	(1,1,-2,0)
27.62	3.2294	3.0	(2,-1,-1,0)
32.00	2.7968	24.0	(2,0,-2,0)
34.98	2.5654	25.2	(0,0,0,2)
36.59	2.4556	100.0	(2,0,-2,1)
38.61	2.3319	1.0	(1,0,-1,2)
45.14	2.0087	2.5	(2,-1,-1,2)
46.46	1.9547	1.2	(2,1,-3,1)
46.46	1.9547	2.4	(3,-1,-2,1)
48.13	1.8905	15.2	(2,0,-2,2)
56.24	1.6355	1.0	(1,0,-1,3)
57.04	1.6147	6.0	(2,2,-4,0)
57.04	1.6147	12.1	(4,-2,-2,0)
63.79	1.4591	19.3	(2,0,-2,3)
66.91	1.3984	1.8	(4,0,-4,0)
68.68	1.3666	6.8	(2,2,-4,2)
68.68	1.3666	13.7	(4,-2,-2,2)
69.70	1.3492	9.8	(4,0,-4,1)
69.70	1.3492	4.9	(4,-4,0,1)
70.87	1.3297	1.1	(3,-1,-2,3)
73.88	1.2827	2.8	(0,0,0,4)
77.79	1.2278	2.4	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.00244

eV/atom

Energy/atom

-28.34776

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-28.3478

eV/atom

Volume/atom

23.17

Å³

c/a Ratio

0.7944

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.930

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Related Tasks

Related computation task IDs (4)

aaadocas aaadvtuw aaaelijs aaaeqdnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184723

Reference Citation

The crystal structure and related material properties of HfZr3 were obtained from the Materials Project database (MP-ID: mp-1184723, 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_HfZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45884062
_cell_length_b   6.45884062
_cell_length_c   5.13083207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr3
_chemical_formula_sum   'Hf2 Zr6'
_cell_volume   185.36494370
_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
  Hf  Hf0  1  0.33333300  0.66666700  0.75000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.25000000  1.0
  Zr  Zr2  1  0.16727700  0.33455400  0.25000000  1.0
  Zr  Zr3  1  0.66544600  0.83272300  0.25000000  1.0
  Zr  Zr4  1  0.16727700  0.83272300  0.25000000  1.0
  Zr  Zr5  1  0.83272300  0.66544600  0.75000000  1.0
  Zr  Zr6  1  0.33455400  0.16727700  0.75000000  1.0
  Zr  Zr7  1  0.83272300  0.16727700  0.75000000  1.0

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