Sm(NiAs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079033 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sm(NiAs)2

MP-ID

mp-1079033

Elements

Sites

Density

8.5483

g/cm³

Volume

162.24

Å³

Cell a

4.1697

Cell b

4.1697

Cell c

9.3314

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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 21)

2θ	d (Å)	I	hkl
23.37	3.8069	8.3	(1,0,1)
30.31	2.9484	20.9	(1,1,0)
36.02	2.4932	74.9	(1,0,3)
36.03	2.4924	100.0	(1,1,2)
38.59	2.3329	5.5	(0,0,4)
43.40	2.0848	65.9	(2,0,0)
49.85	1.8295	8.0	(1,1,4)
49.87	1.8286	2.4	(2,1,1)
53.82	1.7034	22.4	(1,0,5)
57.64	1.5994	37.7	(2,1,3)
59.46	1.5545	6.3	(2,0,4)
63.06	1.4742	21.0	(2,2,0)
68.17	1.3756	15.5	(1,1,6)
71.52	1.3191	18.8	(2,1,5)
71.56	1.3186	3.6	(3,1,0)
74.82	1.2690	8.6	(3,0,3)
74.83	1.2689	22.9	(3,1,2)
76.43	1.2462	3.0	(2,2,4)
82.74	1.1664	4.7	(0,0,8)
84.38	1.1479	3.0	(3,1,4)
87.51	1.1147	5.6	(3,0,5)

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Energy Properties

Formation Energy/atom

-0.81524

eV/atom

Energy/atom

-5.93906

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5060

eV/atom

Volume/atom

16.22

Å³

c/a Ratio

2.2379

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3702

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadnesh aaadssvr aaaemsvs aaaeubav aaafixve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079033

Reference Citation

The crystal structure and related material properties of Sm(NiAs)2 were obtained from the Materials Project database (MP-ID: mp-1079033, 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_Sm(NiAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16966682
_cell_length_b   4.16966682
_cell_length_c   9.33140927
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(NiAs)2
_chemical_formula_sum   'Sm2 Ni4 As4'
_cell_volume   162.23701431
_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
  Sm  Sm0  1  0.75000000  0.75000000  0.24771472  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.75228528  1.0
  Ni  Ni2  1  0.75000000  0.25000000  0.00000000  1.0
  Ni  Ni3  1  0.25000000  0.75000000  0.00000000  1.0
  Ni  Ni4  1  0.75000000  0.75000000  0.61884400  1.0
  Ni  Ni5  1  0.25000000  0.25000000  0.38115600  1.0
  As  As6  1  0.75000000  0.25000000  0.50000000  1.0
  As  As7  1  0.25000000  0.75000000  0.50000000  1.0
  As  As8  1  0.75000000  0.75000000  0.87132943  1.0
  As  As9  1  0.25000000  0.25000000  0.12867057  1.0

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