NpNi5

传统材料 TRA

MP-ID: mp-1025137 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

NpNi5

MP-ID

mp-1025137

Elements

Sites

Density

11.0273

g/cm³

Volume

79.88

Å³

Cell a

3.9235

Cell b

4.8444

Cell c

4.8566

α Angle

120.08

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
21.14	4.2026	16.7	(0,0,1)
21.14	4.2023	16.7	(0,1,-1)
21.19	4.1921	16.4	(0,1,0)
22.66	3.9235	40.8	(1,0,0)
31.19	2.8680	74.2	(1,0,1)
31.19	2.8679	74.2	(1,1,-1)
31.22	2.8646	73.6	(1,1,0)
37.02	2.4283	38.9	(0,1,-2)
37.11	2.4224	38.6	(0,1,1)
37.12	2.4222	38.6	(0,2,-1)
43.05	2.1013	37.9	(0,0,2)
43.05	2.1012	37.9	(0,2,-2)
43.16	2.0960	37.8	(0,2,0)
43.85	2.0648	100.0	(1,1,-2)
43.93	2.0612	99.5	(1,1,1)
43.93	2.0611	99.4	(1,2,-1)
46.28	1.9618	72.3	(2,0,0)
51.40	1.7776	4.0	(2,0,1)
51.40	1.7776	4.0	(2,1,-1)
51.43	1.7768	4.0	(2,1,0)
58.02	1.5895	1.5	(0,1,-3)
58.03	1.5895	1.5	(0,2,-3)
58.14	1.5868	1.5	(0,1,2)
58.14	1.5866	1.5	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.24092

eV/atom

Energy/atom

-24.06305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0631

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

1.2378

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8973

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.023750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Ni-based Alloy

Matrix Element

Ni · 0.833

Related Tasks

Related computation task IDs (5)

aaadoppb aaadutyo aaaelglj aaaesoyo aaafboef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025137

Reference Citation

The crystal structure and related material properties of NpNi5 were obtained from the Materials Project database (MP-ID: mp-1025137, 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_NpNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92352802
_cell_length_b   4.84442263
_cell_length_c   4.85663416
_cell_angle_alpha   120.07862994
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpNi5
_chemical_formula_sum   'Np1 Ni5'
_cell_volume   79.88038620
_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
  Np  Np0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.66613731  0.33306178  1.0
  Ni  Ni5  1  0.00000000  0.33386269  0.66693822  1.0

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