PuGa6

Traditional Materials TRA

MP-ID: mp-636291 · Space group: P4/nbm (#125)

Materials Project API

Basic Information

Formula

PuGa6

MP-ID

mp-636291

Elements

Sites

Density

8.2379

g/cm³

Volume

267.02

Å³

Cell a

5.8935

Cell b

5.8935

Cell c

7.6877

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nbm

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 24)

2θ	d (Å)	I	hkl
11.51	7.6877	28.5	(0,0,1)
21.32	4.1674	13.2	(1,1,0)
23.14	3.8438	2.1	(0,0,2)
24.29	3.6637	16.7	(1,1,1)
30.33	2.9468	10.6	(2,0,0)
31.67	2.8255	43.9	(1,1,2)
32.54	2.7516	100.0	(2,0,1)
35.02	2.5626	15.1	(0,0,3)
36.02	2.4932	21.2	(2,1,1)
38.49	2.3386	19.4	(2,0,2)
41.36	2.1829	50.3	(1,1,3)
41.54	2.1737	19.6	(2,1,2)
43.43	2.0837	32.2	(2,2,0)
45.08	2.0111	12.4	(2,2,1)
46.99	1.9337	1.7	(2,0,3)
49.62	1.8373	1.2	(2,1,3)
49.78	1.8318	3.1	(2,2,2)
50.38	1.8112	15.5	(3,1,1)
52.43	1.7453	12.6	(1,1,4)
54.74	1.6770	26.6	(3,1,2)
56.96	1.6167	5.3	(2,2,3)
57.23	1.6098	9.4	(2,0,4)
59.53	1.5529	2.5	(2,1,4)
60.19	1.5375	1.7	(0,0,5)

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Energy Properties

Formation Energy/atom

-0.27310

eV/atom

Energy/atom

-22.41782

eV/atom

Energy above Hull

0.0119

eV/atom

Uncorrected Energy

-4.8490

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.3044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2118

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.857

Element Family

N/A

Solute Fraction

0.143

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Binary Alloy

Matrix Element

Ga · 0.857

Related Tasks

Related computation task IDs (5)

aaadngvf aaadrjmc aaaefsrw aaaeuevr aaafxfwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636291

Reference Citation

The crystal structure and related material properties of PuGa6 were obtained from the Materials Project database (MP-ID: mp-636291, 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_PuGa6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89351700
_cell_length_b   5.89351700
_cell_length_c   7.68764900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuGa6
_chemical_formula_sum   'Pu2 Ga12'
_cell_volume   267.01928426
_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
  Pu  Pu0  1  0.00000000  0.50000000  0.00000000  1.0
  Pu  Pu1  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga2  1  0.81607500  0.31607500  0.34989500  1.0
  Ga  Ga3  1  0.81607500  0.68392500  0.65010500  1.0
  Ga  Ga4  1  0.18392500  0.68392500  0.34989500  1.0
  Ga  Ga5  1  0.68392500  0.18392500  0.65010500  1.0
  Ga  Ga6  1  0.31607500  0.81607500  0.65010500  1.0
  Ga  Ga7  1  0.50000000  0.50000000  0.15698800  1.0
  Ga  Ga8  1  0.00000000  0.00000000  0.15698800  1.0
  Ga  Ga9  1  0.18392500  0.31607500  0.65010500  1.0
  Ga  Ga10  1  0.31607500  0.18392500  0.34989500  1.0
  Ga  Ga11  1  0.00000000  0.00000000  0.84301200  1.0
  Ga  Ga12  1  0.68392500  0.81607500  0.34989500  1.0
  Ga  Ga13  1  0.50000000  0.50000000  0.84301200  1.0

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