HfAu

传统材料 TRA

MP-ID: mp-1007755 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

HfAu

MP-ID

mp-1007755

Elements

Sites

Density

16.2541

g/cm³

Volume

76.71

Å³

Cell a

3.4839

Cell b

3.4839

Cell c

6.3205

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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 17)

2θ	d (Å)	I	hkl
14.01	6.3205	1.9	(0,0,1)
28.24	3.1603	1.5	(0,0,2)
36.47	2.4635	60.2	(1,1,0)
38.46	2.3407	100.0	(1,0,2)
46.76	1.9429	1.5	(1,1,2)
50.63	1.8028	1.7	(1,0,3)
52.54	1.7419	21.4	(2,0,0)
58.40	1.5801	6.6	(0,0,4)
64.79	1.4390	2.2	(1,0,4)
66.96	1.3974	40.0	(2,1,2)
70.85	1.3300	15.0	(1,1,4)
75.96	1.2527	1.1	(2,1,3)
77.49	1.2317	7.0	(2,2,0)
82.40	1.1704	10.2	(2,0,4)
86.54	1.1247	1.1	(1,1,5)
88.04	1.1094	2.0	(2,1,4)
88.82	1.1017	10.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.60578

eV/atom

Energy/atom

-48.47397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.4740

eV/atom

Volume/atom

19.18

Å³

c/a Ratio

1.8142

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 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

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaacirhy aaadsnac aaaeimsl aaaeumva aaafdeib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007755

Reference Citation

The crystal structure and related material properties of HfAu were obtained from the Materials Project database (MP-ID: mp-1007755, 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_HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48386256
_cell_length_b   3.48386256
_cell_length_c   6.32052212
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAu
_chemical_formula_sum   'Hf2 Au2'
_cell_volume   76.71406262
_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  0.75000000  0.75000000  0.85157968  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.14842032  1.0
  Au  Au2  1  0.75000000  0.75000000  0.37143359  1.0
  Au  Au3  1  0.25000000  0.25000000  0.62856641  1.0

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