Pr3Y

Traditional Materials TRA

MP-ID: mp-975586 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Pr3Y

MP-ID

mp-975586

Elements

Sites

Density

5.8747

g/cm³

Volume

289.23

Å³

Cell a

7.5248

Cell b

7.5235

Cell c

5.8994

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.31	4.3735	3.0	(1,0,-1,1)
20.31	4.3733	3.0	(1,-1,0,1)
20.31	4.3731	3.0	(0,1,-1,1)
23.65	3.7624	1.3	(2,-1,-1,0)
23.65	3.7620	1.3	(1,1,-2,0)
23.65	3.7618	1.3	(1,-2,1,0)
27.37	3.2583	23.6	(2,0,-2,0)
27.37	3.2581	23.7	(2,-2,0,0)
27.38	3.2577	23.8	(0,2,-2,0)
30.30	2.9497	72.9	(0,0,0,2)
31.36	2.8522	100.0	(2,0,-2,1)
31.36	2.8520	99.9	(2,-2,0,1)
31.37	2.8518	99.7	(0,2,-2,1)
41.29	2.1867	15.6	(2,0,-2,2)
41.29	2.1867	15.6	(2,-2,0,2)
41.29	2.1866	15.7	(0,2,-2,2)
48.38	1.8812	19.8	(4,-2,-2,0)
48.39	1.8810	19.7	(2,2,-4,0)
48.39	1.8809	19.7	(2,-4,2,0)
54.50	1.6836	20.8	(2,0,-2,3)
54.50	1.6836	20.8	(2,-2,0,3)
54.51	1.6835	20.7	(0,2,-2,3)
56.49	1.6292	3.1	(4,0,-4,0)
56.49	1.6290	3.1	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

0.04696

eV/atom

Energy/atom

-27.08441

eV/atom

Energy above Hull

0.0470

eV/atom

Uncorrected Energy

-27.0844

eV/atom

Volume/atom

36.15

Å³

c/a Ratio

0.7840

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.690

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (3)

aaacdnmk aaadvelu aaaekwsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975586

Reference Citation

The crystal structure and related material properties of Pr3Y were obtained from the Materials Project database (MP-ID: mp-975586, 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_Pr3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52482799
_cell_length_b   7.52350415
_cell_length_c   5.89937312
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00154062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Y
_chemical_formula_sum   'Pr6 Y2'
_cell_volume   289.23210350
_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  0.16739511  0.33502067  0.25000000  1.0
  Pr  Pr1  1  0.66488545  0.83243030  0.25000000  1.0
  Pr  Pr2  1  0.16744597  0.83223213  0.25000000  1.0
  Pr  Pr3  1  0.83207517  0.66409788  0.75000000  1.0
  Pr  Pr4  1  0.33594148  0.16810160  0.75000000  1.0
  Pr  Pr5  1  0.83225406  0.16815054  0.75000000  1.0
  Y  Y6  1  0.33342164  0.66674597  0.75000000  1.0
  Y  Y7  1  0.66658112  0.33321991  0.25000000  1.0

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