TmPu3

Traditional Materials TRA

MP-ID: mp-979010 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TmPu3

MP-ID

mp-979010

Elements

Sites

Density

13.5229

g/cm³

Volume

110.63

Å³

Cell a

5.8656

Cell b

5.8656

Cell c

5.8656

α Angle

131.57

β Angle

131.57

γ Angle

70.91

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 13)

2θ	d (Å)	I	hkl
20.67	4.2978	1.6	(1,0,-1)
32.30	2.7716	100.0	(2,0,-1)
37.38	2.4060	34.0	(1,-1,1)
37.65	2.3889	16.7	(2,2,-2)
53.89	1.7013	12.2	(2,-2,0)
54.10	1.6952	24.1	(3,1,-3)
64.24	1.4499	29.0	(3,-1,-2)
64.61	1.4424	14.2	(3,3,-4)
67.60	1.3858	12.5	(4,0,-2)
79.71	1.2030	4.0	(2,-2,2)
80.39	1.1945	2.0	(4,4,-4)
88.63	1.1035	6.4	(4,-2,-1)
88.97	1.1002	12.7	(5,1,-4)

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Energy Properties

Formation Energy/atom

0.17529

eV/atom

Energy/atom

-73.37223

eV/atom

Energy above Hull

0.1753

eV/atom

Uncorrected Energy

-11.6445

eV/atom

Volume/atom

27.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.8244

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.161120

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

0.525

Family

Binary Alloy

Matrix Element

Pu · 0.750

Related Tasks

Related computation task IDs (5)

aaadavev aaadooqh aaadwdqq aaaespag aaafbkib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979010

Reference Citation

The crystal structure and related material properties of TmPu3 were obtained from the Materials Project database (MP-ID: mp-979010, 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_TmPu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86559015
_cell_length_b   5.86559015
_cell_length_c   5.86559015
_cell_angle_alpha   131.56725996
_cell_angle_beta   131.56725996
_cell_angle_gamma   70.91335745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmPu3
_chemical_formula_sum   'Tm1 Pu3'
_cell_volume   110.62972423
_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
  Tm  Tm0  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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