PrAu

Traditional Materials TRA

MP-ID: mp-999306 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrAu

MP-ID

mp-999306

Elements

Sites

Density

10.5147

g/cm³

Volume

106.72

Å³

Cell a

3.9237

Cell b

4.7689

Cell c

6.0313

α Angle

90.00

β Angle

71.02

γ Angle

90.00

Space Group

Cmcm

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 24)

2θ	d (Å)	I	hkl
15.54	5.7033	14.3	(0,0,1)
23.98	3.7103	11.7	(1,0,0)
24.33	3.6585	2.2	(0,1,1)
30.53	2.9284	100.0	(1,1,0)
31.37	2.8516	32.7	(0,0,2)
32.80	2.7305	11.0	(1,0,-1)
36.72	2.4475	28.9	(0,1,2)
37.73	2.3845	37.6	(0,2,0)
37.97	2.3696	96.7	(1,1,-1)
41.03	2.1999	2.7	(0,2,1)
45.20	2.0059	4.7	(1,2,0)
46.02	1.9722	5.5	(1,0,-2)
46.28	1.9618	21.2	(2,0,1)
47.85	1.9011	3.3	(0,0,3)
49.11	1.8552	1.6	(2,0,0)
49.85	1.8292	18.1	(0,2,2)
50.05	1.8225	1.2	(1,1,-2)
50.84	1.7960	6.4	(1,2,-1)
51.77	1.7660	3.0	(0,1,3)
56.98	1.6163	12.2	(2,0,-1)
60.48	1.5308	13.7	(2,1,-1)
60.97	1.5197	4.8	(1,2,-2)
61.18	1.5150	18.5	(2,2,1)
61.63	1.5049	13.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.78791

eV/atom

Energy/atom

-4.82258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.8775

eV/atom

Volume/atom

26.68

Å³

c/a Ratio

1.5372

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

Pr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Pr · 0.500

Related Tasks

Related computation task IDs (5)

aaaciplk aaadsnej aaaegtiv aaaeupzp aaafjgvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999306

Reference Citation

The crystal structure and related material properties of PrAu were obtained from the Materials Project database (MP-ID: mp-999306, 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_PrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92367845
_cell_length_b   4.76891325
_cell_length_c   6.03127879
_cell_angle_alpha   90.00000000
_cell_angle_beta   71.01761257
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAu
_chemical_formula_sum   'Pr2 Au2'
_cell_volume   106.71813958
_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
  Pr  Pr0  1  0.13618327  0.75000000  0.72763246  1.0
  Pr  Pr1  1  0.86381673  0.25000000  0.27236754  1.0
  Au  Au2  1  0.41362395  0.75000000  0.17275209  1.0
  Au  Au3  1  0.58637605  0.25000000  0.82724791  1.0

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