Pm3Y

Traditional Materials TRA

MP-ID: mp-982448 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pm3Y

MP-ID

mp-982448

Elements

Sites

Density

6.3690

g/cm³

Volume

136.59

Å³

Cell a

6.2711

Cell b

6.2711

Cell c

6.2711

α Angle

131.21

β Angle

131.21

γ Angle

71.48

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 17)

2θ	d (Å)	I	hkl
19.22	4.6169	3.1	(1,0,-1)
30.06	2.9732	100.0	(2,0,-1)
34.63	2.5902	34.3	(1,-1,1)
35.27	2.5450	16.3	(2,2,-2)
39.91	2.2590	1.1	(2,-1,-1)
49.79	1.8315	12.2	(2,-2,0)
50.26	1.8154	23.8	(3,1,-3)
59.26	1.5594	28.9	(3,-1,-2)
60.10	1.5396	13.9	(3,3,-4)
62.47	1.4866	12.3	(4,0,-2)
73.06	1.2951	3.9	(2,-2,2)
74.58	1.2725	1.8	(4,4,-4)
80.98	1.1873	5.9	(4,-2,-1)
81.71	1.1785	11.5	(5,1,-4)
83.45	1.1584	5.5	(3,-3,1)
83.81	1.1542	5.4	(4,0,-4)
84.91	1.1421	5.3	(5,3,-5)

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Energy Properties

Formation Energy/atom

0.03813

eV/atom

Energy/atom

-27.19573

eV/atom

Energy above Hull

0.0381

eV/atom

Uncorrected Energy

-27.1957

eV/atom

Volume/atom

34.15

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

Pm · 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

0.696

Family

Binary Alloy

Matrix Element

Pm · 0.750

Related Tasks

Related computation task IDs (5)

aaadooxv aaadwcqr aaaelafe aaaepbfa aaafbiuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982448

Reference Citation

The crystal structure and related material properties of Pm3Y were obtained from the Materials Project database (MP-ID: mp-982448, 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_Pm3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27106756
_cell_length_b   6.27106756
_cell_length_c   6.27106756
_cell_angle_alpha   131.20899685
_cell_angle_beta   131.20899685
_cell_angle_gamma   71.48123660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm3Y
_chemical_formula_sum   'Pm3 Y1'
_cell_volume   136.59445940
_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
  Pm  Pm0  1  0.75000000  0.25000000  0.49999900  1.0
  Pm  Pm1  1  0.25000000  0.75000000  0.49999900  1.0
  Pm  Pm2  1  0.50000000  0.50000000  -0.00000000  1.0
  Y  Y3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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