LuNi5

传统材料 TRA

MP-ID: mp-11491 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LuNi5

MP-ID

mp-11491

Elements

Sites

Density

10.0917

g/cm³

Volume

77.08

Å³

Cell a

4.7752

Cell b

4.7751

Cell c

3.9031

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
21.49	4.1356	3.9	(1,0,-1,0)
21.49	4.1356	3.9	(0,1,-1,0)
21.49	4.1353	3.9	(1,-1,0,0)
22.78	3.9031	24.4	(0,0,0,1)
31.52	2.8386	57.2	(1,0,-1,1)
31.52	2.8385	57.2	(0,1,-1,1)
31.52	2.8385	57.2	(1,-1,0,1)
37.67	2.3877	33.7	(1,1,-2,0)
37.68	2.3876	33.7	(2,-1,-1,0)
37.68	2.3876	33.7	(1,-2,1,0)
43.78	2.0678	35.6	(2,0,-2,0)
43.78	2.0678	35.6	(0,2,-2,0)
43.78	2.0677	35.6	(2,-2,0,0)
44.48	2.0368	100.0	(1,1,-2,1)
44.48	2.0367	100.0	(2,-1,-1,1)
44.48	2.0367	100.0	(1,-2,1,1)
46.54	1.9516	79.7	(0,0,0,2)
49.91	1.8272	3.5	(2,0,-2,1)
49.91	1.8272	3.5	(0,2,-2,1)
49.91	1.8271	3.5	(2,-2,0,1)
51.80	1.7649	1.1	(1,0,-1,2)
51.80	1.7649	1.1	(0,1,-1,2)
51.80	1.7649	1.1	(1,-1,0,2)
61.35	1.5111	16.0	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.32280

eV/atom

Energy/atom

-16.65421

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6542

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

0.8174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8367

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.023830

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)

aaadmmnk aaadtalp aaaekxmt aaaeuujk aaafcbaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11491

Reference Citation

The crystal structure and related material properties of LuNi5 were obtained from the Materials Project database (MP-ID: mp-11491, 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_LuNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77515008
_cell_length_b   4.77513353
_cell_length_c   3.90311511
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99567256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNi5
_chemical_formula_sum   'Lu1 Ni5'
_cell_volume   77.07853902
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.33331028  0.66667221  -0.00000000  1.0
  Ni  Ni3  1  0.66668972  0.33332779  -0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0

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