LuNi

Traditional Materials TRA

MP-ID: mp-1078899 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LuNi

MP-ID

mp-1078899

Elements

Sites

Density

10.5981

g/cm³

Volume

146.44

Å³

Cell a

4.0146

Cell b

5.2966

Cell c

6.8869

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
25.87	3.4434	9.9	(0,0,2)
27.89	3.1994	42.4	(1,1,0)
30.82	2.9016	46.0	(1,1,-1)
30.82	2.9016	46.0	(1,1,1)
30.98	2.8870	15.3	(0,1,-2)
30.98	2.8870	15.3	(0,1,2)
34.31	2.6137	100.0	(1,0,2)
36.35	2.4719	47.4	(0,2,-1)
36.35	2.4718	47.4	(0,2,1)
38.41	2.3439	21.3	(1,1,-2)
38.41	2.3439	21.3	(1,-1,2)
38.41	2.3439	42.6	(1,1,2)
42.94	2.1063	22.8	(0,1,-3)
42.94	2.1063	22.8	(0,1,3)
42.97	2.1049	38.3	(1,2,-1)
42.97	2.1049	19.2	(1,2,1)
42.97	2.1049	19.2	(1,-2,-1)
45.17	2.0073	50.2	(2,0,0)
48.83	1.8652	4.5	(1,1,-3)
48.83	1.8652	4.5	(1,1,3)
52.79	1.7342	1.6	(2,0,-2)
52.79	1.7342	1.6	(2,0,2)
55.78	1.6481	3.0	(2,1,-2)
55.78	1.6481	3.0	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.49777

eV/atom

Energy/atom

-25.52857

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5286

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

1.7155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (5)

aaadmisv aaadrcbp aaaeikdl aaaeraga aaafxhiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078899

Reference Citation

The crystal structure and related material properties of LuNi were obtained from the Materials Project database (MP-ID: mp-1078899, 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_LuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01461822
_cell_length_b   5.29661673
_cell_length_c   6.88688598
_cell_angle_alpha   90.00031121
_cell_angle_beta   90.00000115
_cell_angle_gamma   89.99998745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNi
_chemical_formula_sum   'Lu4 Ni4'
_cell_volume   146.44201366
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.24999977  0.36791320  0.67983006  1.0
  Lu  Lu1  1  0.24999983  0.13208520  0.17984066  1.0
  Lu  Lu2  1  0.74999999  0.63208867  0.32017053  1.0
  Lu  Lu3  1  0.75000003  0.86791439  0.82016010  1.0
  Ni  Ni4  1  0.25000140  0.87397597  0.53553900  1.0
  Ni  Ni5  1  0.24999989  0.62601584  0.03553565  1.0
  Ni  Ni6  1  0.74999897  0.12604667  0.46446248  1.0
  Ni  Ni7  1  0.75000013  0.37396007  0.96446152  1.0

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