PuGe2

Traditional Materials TRA

MP-ID: mp-1016 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

PuGe2

MP-ID

mp-1016

Elements

Sites

Density

9.8797

g/cm³

Volume

130.86

Å³

Cell a

8.5109

Cell b

8.5109

Cell c

8.5109

α Angle

152.54

β Angle

152.54

γ Angle

39.23

Space Group

I4_1/amd

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
22.18	4.0086	19.7	(2,2,-2)
22.70	3.9176	12.6	(1,0,-1)
27.68	3.2229	40.0	(2,1,-2)
33.29	2.6910	100.0	(2,0,-1)
35.75	2.5118	52.6	(3,2,-3)
44.87	2.0200	32.9	(1,-1,1)
45.24	2.0043	2.1	(4,4,-4)
45.52	1.9926	30.0	(4,3,-4)
46.53	1.9516	3.0	(4,2,-3)
50.60	1.8039	9.4	(3,1,-3)
50.86	1.7954	3.4	(2,-1,-1)
53.54	1.7116	13.6	(3,0,-2)
56.45	1.6301	8.1	(5,4,-5)
58.65	1.5741	25.5	(4,1,-3)
65.33	1.4284	10.8	(2,-2,0)
65.62	1.4228	2.9	(5,3,-5)
65.84	1.4186	20.1	(5,2,-4)
66.92	1.3982	10.7	(6,4,-5)
68.42	1.3711	1.1	(6,5,-6)
69.91	1.3455	3.7	(4,0,-2)
70.47	1.3362	4.2	(6,6,-6)
72.36	1.3059	2.8	(3,0,-3)
74.85	1.2686	7.1	(6,3,-5)
75.33	1.2617	19.6	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.40528

eV/atom

Energy/atom

-38.43872

eV/atom

Energy above Hull

0.0304

eV/atom

Uncorrected Energy

-8.1719

eV/atom

Volume/atom

21.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.8827

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

Binary Alloy

Matrix Element

Ge · 0.667

Related Tasks

Related computation task IDs (5)

aaadmsfs aaadsmzt aaadxshv aaaeuugu aaafxdlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016

Reference Citation

The crystal structure and related material properties of PuGe2 were obtained from the Materials Project database (MP-ID: mp-1016, 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_PuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51088431
_cell_length_b   8.51088431
_cell_length_c   8.51088431
_cell_angle_alpha   152.53992083
_cell_angle_beta   152.53992083
_cell_angle_gamma   39.22535860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuGe2
_chemical_formula_sum   'Pu2 Ge4'
_cell_volume   130.85685621
_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  0.25000000  0.75000000  0.50000000  1.0
  Pu  Pu1  1  0.50000000  0.50000000  0.00000000  1.0
  Ge  Ge2  1  0.82968300  0.32968300  0.50000000  1.0
  Ge  Ge3  1  0.07968300  0.07968300  0.00000000  1.0
  Ge  Ge4  1  0.67031700  0.17031700  0.50000000  1.0
  Ge  Ge5  1  0.92031700  0.92031700  0.00000000  1.0

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