HoAu3

Traditional Materials TRA

MP-ID: mp-30386 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

HoAu3

MP-ID

mp-30386

Elements

Sites

Density

16.0470

g/cm³

Volume

156.43

Å³

Cell a

4.9831

Cell b

5.1052

Cell c

6.1489

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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 23)

2θ	d (Å)	I	hkl
22.97	3.8714	1.1	(1,0,1)
34.04	2.6337	27.3	(0,1,2)
35.16	2.5526	8.7	(0,2,0)
36.05	2.4915	42.1	(2,0,0)
38.67	2.3285	100.0	(1,1,2)
39.67	2.2719	52.2	(1,2,0)
50.42	1.8100	18.3	(2,1,2)
51.24	1.7830	6.1	(2,2,0)
60.20	1.5372	9.6	(0,0,4)
62.37	1.4889	17.1	(0,3,2)
66.56	1.4050	20.7	(3,1,2)
67.25	1.3922	11.2	(3,2,0)
71.67	1.3169	2.2	(0,2,4)
72.21	1.3083	11.3	(2,0,4)
74.20	1.2781	20.8	(2,3,2)
74.32	1.2763	1.9	(0,4,0)
74.53	1.2732	16.6	(1,2,4)
76.46	1.2458	4.9	(4,0,0)
77.15	1.2364	6.0	(1,4,0)
82.93	1.1643	3.1	(2,2,4)
85.48	1.1359	2.8	(2,4,0)
86.40	1.1262	4.1	(4,1,2)
87.04	1.1196	1.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.78989

eV/atom

Energy/atom

-46.94894

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.9489

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

1.2340

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

Au · 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

0.806

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadmjkq aaadtabw aaaelkhx aaaeurzl aaafdefa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30386

Reference Citation

The crystal structure and related material properties of HoAu3 were obtained from the Materials Project database (MP-ID: mp-30386, 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_HoAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98308542
_cell_length_b   5.10517851
_cell_length_c   6.14892875
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoAu3
_chemical_formula_sum   'Ho2 Au6'
_cell_volume   156.42592258
_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
  Ho  Ho0  1  0.75000000  0.34524931  0.75000000  1.0
  Ho  Ho1  1  0.25000000  0.65475069  0.25000000  1.0
  Au  Au2  1  0.25000000  0.16145340  0.50630348  1.0
  Au  Au3  1  0.75000000  0.83854660  0.49369652  1.0
  Au  Au4  1  0.25000000  0.16145340  0.99369652  1.0
  Au  Au5  1  0.75000000  0.83854660  0.00630348  1.0
  Au  Au6  1  0.25000000  0.66659745  0.75000000  1.0
  Au  Au7  1  0.75000000  0.33340255  0.25000000  1.0

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