Pr3Cu

Traditional Materials TRA

MP-ID: mp-975642 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pr3Cu

MP-ID

mp-975642

Elements

Sites

Density

7.0846

g/cm³

Volume

113.98

Å³

Cell a

6.0974

Cell b

6.0974

Cell c

6.0974

α Angle

134.38

β Angle

134.38

γ Angle

66.50

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 19)

2θ	d (Å)	I	hkl
17.39	5.0993	2.4	(1,1,-1)
20.71	4.2893	6.3	(1,0,0)
26.67	3.3430	1.7	(0,0,1)
32.01	2.7958	100.0	(1,1,0)
32.44	2.7601	2.0	(2,1,-1)
35.20	2.5497	19.4	(2,2,-2)
38.07	2.3639	31.2	(1,-1,1)
42.13	2.1446	1.0	(2,0,0)
43.72	2.0703	1.8	(1,0,1)
50.86	1.7954	1.2	(2,1,0)
52.81	1.7335	24.1	(3,1,-1)
54.93	1.6715	10.7	(0,0,2)
61.17	1.5152	15.3	(3,3,-2)
65.01	1.4346	25.5	(2,0,1)
66.94	1.3979	11.6	(2,2,0)
74.42	1.2748	2.1	(4,4,-4)
81.42	1.1819	3.4	(2,-2,2)
86.74	1.1226	11.7	(4,2,-1)
86.80	1.1221	5.8	(5,3,-3)

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Energy Properties

Formation Energy/atom

0.15455

eV/atom

Energy/atom

-24.61011

eV/atom

Energy above Hull

0.2331

eV/atom

Uncorrected Energy

-4.4532

eV/atom

Volume/atom

28.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (5)

aaadbcbz aaadpfor aaadwady aaaeslvw aaafxbew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975642

Reference Citation

The crystal structure and related material properties of Pr3Cu were obtained from the Materials Project database (MP-ID: mp-975642, 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_Pr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09743395
_cell_length_b   6.09743395
_cell_length_c   6.09743395
_cell_angle_alpha   134.37966782
_cell_angle_beta   134.37966782
_cell_angle_gamma   66.49559878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Cu
_chemical_formula_sum   'Pr3 Cu1'
_cell_volume   113.97563834
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.50000000  1.0
  Pr  Pr1  1  0.25000000  0.75000000  0.50000000  1.0
  Pr  Pr2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

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