PuZn2

传统材料 TRA

MP-ID: mp-30861 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

PuZn2

MP-ID

mp-30861

Elements

Sites

Density

11.0974

g/cm³

Volume

112.17

Å³

Cell a

5.4133

Cell b

5.4133

Cell c

5.4133

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.09	4.4200	13.2	(1,1,1)
20.09	4.4200	39.6	(1,0,0)
33.10	2.7067	75.5	(2,1,1)
33.10	2.7067	25.2	(1,0,-1)
33.10	2.7067	50.3	(1,-1,0)
39.02	2.3083	50.0	(2,2,1)
39.02	2.3083	16.7	(0,1,2)
39.02	2.3083	100.0	(2,1,0)
39.02	2.3083	33.3	(1,1,-1)
40.83	2.2100	5.3	(2,2,2)
40.83	2.2100	5.3	(2,0,0)
40.83	2.2100	10.6	(0,2,0)
47.51	1.9139	4.6	(2,2,0)
52.07	1.7563	2.5	(3,2,2)
52.07	1.7563	1.2	(2,3,2)
52.07	1.7563	2.5	(3,1,1)
52.07	1.7563	2.5	(1,3,1)
52.07	1.7563	6.1	(2,-1,0)
59.12	1.5627	15.0	(3,3,2)
59.12	1.5627	20.0	(3,1,0)
59.12	1.5627	20.0	(1,3,0)
59.12	1.5627	5.0	(1,-2,1)
63.10	1.4733	4.1	(3,3,3)
63.10	1.4733	12.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.04285

eV/atom

Energy/atom

-5.79532

eV/atom

Energy above Hull

0.0394

eV/atom

Uncorrected Energy

-35.0172

eV/atom

Volume/atom

18.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9317

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.097460

μB/Å³

Elastic Properties

K_VRH

-69.344

GPa

G_VRH

-41.629

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.666

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-14,537.881

Lame λ

-41.592

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.761

Family

Zn-based Alloy

Matrix Element

Zn · 0.667

Related Tasks

Related computation task IDs (5)

aaadmlhp aaadsoog aaaemrfc aaaeutaj aaafijmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30861

Reference Citation

The crystal structure and related material properties of PuZn2 were obtained from the Materials Project database (MP-ID: mp-30861, 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_PuZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41333625
_cell_length_b   5.41333571
_cell_length_c   5.41333622
_cell_angle_alpha   59.99996324
_cell_angle_beta   59.99996956
_cell_angle_gamma   59.99996958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuZn2
_chemical_formula_sum   'Pu2 Zn4'
_cell_volume   112.17075654
_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  0.12500000  0.12500000  0.12500000  1.0
  Pu  Pu1  1  0.87500000  0.87500000  0.87500000  1.0
  Zn  Zn2  1  0.50000000  -0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn5  1  0.50000000  0.50000000  0.00000000  1.0

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