PrCu

Traditional Materials TRA

MP-ID: mp-1079091 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

PrCu

MP-ID

mp-1079091

Elements

Sites

Density

7.1281

g/cm³

Volume

190.52

Å³

Cell a

4.5815

Cell b

5.5559

Cell c

7.4847

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
23.78	3.7423	3.1	(0,0,2)
25.20	3.5347	20.5	(1,1,0)
27.91	3.1962	96.0	(1,1,1)
28.76	3.1039	18.1	(0,1,2)
30.85	2.8983	100.0	(1,0,2)
32.22	2.7779	2.7	(0,2,0)
34.44	2.6043	75.9	(0,2,1)
34.92	2.5697	70.7	(1,1,2)
39.33	2.2908	59.1	(2,0,0)
39.60	2.2759	56.6	(0,1,3)
39.81	2.2641	82.8	(1,2,1)
44.45	2.0383	11.7	(1,1,3)
45.21	2.0055	1.6	(1,2,2)
46.48	1.9538	1.1	(2,0,2)
49.45	1.8431	8.3	(2,1,2)
51.54	1.7733	18.3	(0,1,4)
51.72	1.7674	1.4	(2,2,0)
52.85	1.7323	8.6	(1,0,4)
53.25	1.7204	15.6	(1,2,3)
53.26	1.7201	43.5	(2,2,1)
53.36	1.7170	3.9	(1,3,0)
54.86	1.6735	7.9	(1,3,1)
55.35	1.6598	4.6	(0,3,2)
55.57	1.6537	4.5	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.15714

eV/atom

Energy/atom

-20.28252

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2825

eV/atom

Volume/atom

23.81

Å³

c/a Ratio

1.6337

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)

aaadndqn aaadsxem aaaelgms aaaeucae aaafcrvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079091

Reference Citation

The crystal structure and related material properties of PrCu were obtained from the Materials Project database (MP-ID: mp-1079091, 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_PrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58150643
_cell_length_b   5.55586813
_cell_length_c   7.48465387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCu
_chemical_formula_sum   'Pr4 Cu4'
_cell_volume   190.51621755
_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
  Pr  Pr0  1  0.25000000  0.38629229  0.67862552  1.0
  Pr  Pr1  1  0.25000000  0.11370771  0.17862552  1.0
  Pr  Pr2  1  0.75000000  0.61370771  0.32137448  1.0
  Pr  Pr3  1  0.75000000  0.88629229  0.82137448  1.0
  Cu  Cu4  1  0.25000000  0.89118861  0.53400899  1.0
  Cu  Cu5  1  0.25000000  0.60881139  0.03400899  1.0
  Cu  Cu6  1  0.75000000  0.10881139  0.46599101  1.0
  Cu  Cu7  1  0.75000000  0.39118861  0.96599101  1.0

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