PrPd

Traditional Materials TRA

MP-ID: mp-999291 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrPd

MP-ID

mp-999291

Elements

Sites

Density

8.2599

g/cm³

Volume

99.44

Å³

Cell a

3.9307

Cell b

4.6508

Cell c

5.7840

α Angle

90.00

β Angle

70.14

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
16.29	5.4398	4.7	(0,0,1)
25.19	3.5350	6.4	(0,1,1)
30.90	2.8939	100.0	(1,1,1)
32.93	2.7199	29.9	(0,0,2)
33.62	2.6654	10.3	(1,0,2)
33.62	2.6654	10.3	(1,0,-1)
38.34	2.3479	18.6	(0,1,2)
38.72	2.3254	32.1	(0,2,0)
38.95	2.3125	68.4	(1,1,2)
46.19	1.9653	19.4	(2,0,1)
51.72	1.7675	16.6	(0,2,2)
51.90	1.7618	2.8	(1,1,3)
51.90	1.7618	2.8	(1,1,-2)
52.20	1.7523	11.8	(1,2,2)
54.30	1.6894	5.7	(0,1,3)
57.89	1.5930	5.9	(2,0,3)
57.89	1.5930	5.9	(2,0,-1)
61.53	1.5070	4.6	(2,1,3)
61.53	1.5070	4.6	(2,1,-1)
61.81	1.5010	16.1	(2,2,1)
64.47	1.4454	5.8	(1,0,4)
64.47	1.4454	5.8	(1,0,-3)
65.26	1.4296	11.5	(1,3,1)
67.91	1.3802	3.7	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.78496

eV/atom

Energy/atom

-5.77264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9937

eV/atom

Volume/atom

24.86

Å³

c/a Ratio

1.4715

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)

aaacitjk aaaegwmk aaaeusbr aaafanbm aaafijqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999291

Reference Citation

The crystal structure and related material properties of PrPd were obtained from the Materials Project database (MP-ID: mp-999291, 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_PrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93068553
_cell_length_b   4.65075077
_cell_length_c   5.78396949
_cell_angle_alpha   90.00000000
_cell_angle_beta   70.13583247
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPd
_chemical_formula_sum   'Pr2 Pd2'
_cell_volume   99.44353092
_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  0.13672882  0.75000000  0.72654135  1.0
  Pr  Pr1  1  0.86327118  0.25000000  0.27345865  1.0
  Pd  Pd2  1  0.41518185  0.75000000  0.16963530  1.0
  Pd  Pd3  1  0.58481815  0.25000000  0.83036470  1.0

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