PuNi2

传统材料 TRA

MP-ID: mp-30803 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

PuNi2

MP-ID

mp-30803

Elements

Sites

Density

14.6067

g/cm³

Volume

82.17

Å³

Cell a

4.8798

Cell b

4.8798

Cell c

4.8798

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 11)

2θ	d (Å)	I	hkl
22.31	3.9844	33.6	(1,1,1)
36.84	2.4399	81.6	(2,1,1)
43.49	2.0808	100.0	(2,2,1)
45.53	1.9922	9.0	(2,2,2)
53.08	1.7253	3.2	(2,2,0)
58.28	1.5832	8.9	(3,2,2)
66.36	1.4087	30.6	(3,3,2)
70.97	1.3281	31.1	(3,3,3)
78.38	1.2200	21.8	(4,2,2)
82.73	1.1665	7.3	(4,3,2)
89.90	1.0912	14.6	(4,3,1)

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Energy Properties

Formation Energy/atom

0.32778

eV/atom

Energy/atom

-8.43829

eV/atom

Energy above Hull

0.4392

eV/atom

Uncorrected Energy

-8.4383

eV/atom

Volume/atom

13.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0779

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmwmw aaadrdsq aaadylje aaaeuncj aaafixmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30803

Reference Citation

The crystal structure and related material properties of PuNi2 were obtained from the Materials Project database (MP-ID: mp-30803, 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_PuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87983582
_cell_length_b   4.87983582
_cell_length_c   4.87983582
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuNi2
_chemical_formula_sum   'Pu2 Ni4'
_cell_volume   82.16760608
_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  0.75000000  0.75000000  0.75000000  1.0
  Pu  Pu1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni3  1  0.12500000  0.12500000  0.62500000  1.0
  Ni  Ni4  1  0.62500000  0.12500000  0.12500000  1.0
  Ni  Ni5  1  0.12500000  0.12500000  0.12500000  1.0

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