PrY3

Traditional Materials TRA

MP-ID: mp-975784 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

PrY3

MP-ID

mp-975784

Elements

Sites

Density

4.9784

g/cm³

Volume

135.96

Å³

Cell a

6.2715

Cell b

6.2715

Cell c

6.2715

α Angle

131.38

β Angle

131.38

γ Angle

71.21

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 20)

2θ	d (Å)	I	hkl
17.39	5.0990	1.3	(1,1,-1)
19.27	4.6069	4.2	(1,0,-1)
24.38	3.6514	1.2	(1,-1,0)
30.10	2.9687	100.0	(2,0,-1)
31.51	2.8393	1.3	(2,1,-2)
34.75	2.5819	33.9	(1,-1,1)
35.20	2.5495	16.3	(2,2,-2)
40.03	2.2523	1.4	(2,-1,-1)
49.96	1.8257	11.9	(2,-2,0)
50.30	1.8141	23.3	(3,1,-3)
59.43	1.5551	27.9	(3,-1,-2)
60.04	1.5409	13.5	(3,3,-4)
62.58	1.4844	11.9	(4,0,-2)
73.33	1.2910	3.7	(2,-2,2)
74.42	1.2747	1.8	(4,4,-4)
81.26	1.1839	5.6	(4,-2,-1)
81.79	1.1775	11.0	(5,1,-4)
83.77	1.1547	5.2	(3,-3,1)
84.04	1.1517	5.1	(4,0,-4)
84.82	1.1430	5.0	(5,3,-5)

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Energy Properties

Formation Energy/atom

0.07741

eV/atom

Energy/atom

-22.50878

eV/atom

Energy above Hull

0.0774

eV/atom

Uncorrected Energy

-22.5088

eV/atom

Volume/atom

33.99

Å³

c/a Ratio

1.0000

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

Y · 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

0.590

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (5)

aaadokiy aaadwaha aaaekxgh aaaepamy aaafbkvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975784

Reference Citation

The crystal structure and related material properties of PrY3 were obtained from the Materials Project database (MP-ID: mp-975784, 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_PrY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27151366
_cell_length_b   6.27151366
_cell_length_c   6.27151366
_cell_angle_alpha   131.37804334
_cell_angle_beta   131.37804334
_cell_angle_gamma   71.21313161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY3
_chemical_formula_sum   'Pr1 Y3'
_cell_volume   135.96412489
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Y  Y1  1  0.75000000  0.25000000  0.50000000  1.0
  Y  Y2  1  0.25000000  0.75000000  0.50000000  1.0
  Y  Y3  1  0.50000000  0.50000000  -0.00000000  1.0

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