YbPu3

Traditional Materials TRA

MP-ID: mp-979982 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

YbPu3

MP-ID

mp-979982

Elements

Sites

Density

14.6116

g/cm³

Volume

102.85

Å³

Cell a

5.7652

Cell b

5.7652

Cell c

5.7652

α Angle

132.28

β Angle

132.28

γ Angle

69.78

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 11)

2θ	d (Å)	I	hkl
21.24	4.1828	1.5	(1,0,-1)
33.12	2.7050	100.0	(2,0,-1)
38.06	2.3645	17.3	(2,2,-2)
38.61	2.3318	33.3	(1,-1,1)
55.33	1.6603	24.0	(3,1,-3)
55.75	1.6489	11.8	(2,-2,0)
65.65	1.4222	14.5	(3,3,-4)
66.40	1.4079	28.1	(3,-1,-2)
69.50	1.3525	12.3	(4,0,-2)
81.40	1.1822	2.0	(4,4,-4)
82.78	1.1659	3.9	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.03898

eV/atom

Energy/atom

-73.93858

eV/atom

Energy above Hull

0.0746

eV/atom

Uncorrected Energy

-73.9386

eV/atom

Volume/atom

25.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1773

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.060060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 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

0.592

Family

Binary Alloy

Matrix Element

Pu · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqip aaadwbdt aaaepnhl aaafbnzr aaahbaap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979982

Reference Citation

The crystal structure and related material properties of YbPu3 were obtained from the Materials Project database (MP-ID: mp-979982, 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_YbPu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76520590
_cell_length_b   5.76520590
_cell_length_c   5.76520590
_cell_angle_alpha   132.28434156
_cell_angle_beta   132.28434156
_cell_angle_gamma   69.78030936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPu3
_chemical_formula_sum   'Yb1 Pu3'
_cell_volume   102.85380172
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Pu  Pu1  1  0.75000000  0.25000000  0.50000000  1.0
  Pu  Pu2  1  0.25000000  0.75000000  0.50000000  1.0
  Pu  Pu3  1  0.50000000  0.50000000  0.00000000  1.0

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