SmNi5

Traditional Materials TRA

MP-ID: mp-1075 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmNi5

MP-ID

mp-1075

Elements

Sites

Density

9.1030

g/cm³

Volume

80.96

Å³

Cell a

4.8838

Cell b

4.8839

Cell c

3.9194

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
22.69	3.9194	16.5	(0,0,0,1)
31.11	2.8749	48.1	(0,1,-1,1)
31.11	2.8748	96.2	(1,0,-1,1)
36.81	2.4419	31.6	(1,-2,1,0)
36.81	2.4419	31.6	(1,1,-2,0)
36.81	2.4419	31.6	(2,-1,-1,0)
42.76	2.1148	35.1	(0,2,-2,0)
42.76	2.1148	35.1	(2,-2,0,0)
42.76	2.1148	35.1	(2,0,-2,0)
43.67	2.0726	100.0	(1,-2,1,1)
43.67	2.0726	100.0	(1,1,-2,1)
43.67	2.0726	100.0	(2,-1,-1,1)
46.33	1.9597	79.3	(0,0,0,2)
48.94	1.8612	6.8	(0,2,-2,1)
48.94	1.8611	6.8	(2,-2,0,1)
48.94	1.8611	6.8	(2,0,-2,1)
60.58	1.5284	14.4	(1,-2,1,2)
60.58	1.5284	14.4	(1,1,-2,2)
60.58	1.5284	14.4	(2,-1,-1,2)
62.77	1.4802	6.5	(1,-3,2,1)
62.77	1.4802	6.5	(1,2,-3,1)
62.77	1.4802	6.5	(2,-3,1,1)
62.77	1.4802	6.5	(2,1,-3,1)
62.77	1.4802	6.5	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.29855

eV/atom

Energy/atom

-5.90176

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2146

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

0.8025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9041

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.023520

μB/Å³

Elastic Properties

K_VRH

-186.307

GPa

G_VRH

11.526

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-16.164

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-549,178,562,382,339,256,614,912.000

Lame λ

-193.991

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

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)

aaadmqmp aaadrgxv aaaelica aaaerbtg aaafxgqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075

Reference Citation

The crystal structure and related material properties of SmNi5 were obtained from the Materials Project database (MP-ID: mp-1075, 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_SmNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88380979
_cell_length_b   4.88388880
_cell_length_c   3.91940452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99948886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNi5
_chemical_formula_sum   'Sm1 Ni5'
_cell_volume   80.96129866
_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
  Sm  Sm0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.33334560  0.66669120  0.00000000  1.0
  Ni  Ni2  1  0.66665440  0.33330880  0.00000000  1.0
  Ni  Ni3  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  -0.00000000  0.50000000  0.50000000  1.0

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