La(NiSn)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078717 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

La(NiSn)2

MP-ID

mp-1078717

Elements

Sites

Density

8.0685

g/cm³

Volume

203.22

Å³

Cell a

4.4535

Cell b

4.4535

Cell c

10.2463

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 24)

2θ	d (Å)	I	hkl
17.31	5.1232	3.0	(0,0,2)
26.09	3.4154	5.6	(0,0,3)
26.52	3.3611	2.7	(1,0,2)
28.34	3.1491	13.8	(1,1,0)
29.68	3.0101	14.1	(1,1,1)
33.05	2.7102	69.9	(1,0,3)
33.40	2.6828	100.0	(1,1,2)
35.03	2.5616	3.7	(0,0,4)
40.51	2.2267	73.6	(2,0,0)
44.36	2.0422	1.1	(2,0,2)
45.65	1.9872	23.3	(1,1,4)
48.82	1.8653	4.7	(2,0,3)
48.93	1.8616	22.6	(1,0,5)
49.08	1.8563	1.2	(2,1,2)
53.24	1.7205	36.0	(2,1,3)
54.61	1.6805	4.2	(2,0,4)
57.83	1.5945	2.3	(1,0,6)
58.63	1.5745	24.7	(2,2,0)
61.80	1.5012	16.0	(1,1,6)
65.25	1.4299	2.2	(2,2,3)
65.34	1.4282	18.9	(2,1,5)
66.38	1.4083	2.4	(3,1,0)
67.09	1.3952	3.6	(3,1,1)
68.98	1.3615	8.3	(3,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.56549

eV/atom

Energy/atom

-5.46857

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2142

eV/atom

Volume/atom

20.32

Å³

c/a Ratio

2.3008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

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

0.3224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3347

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxfa aaadsolu aaaekvdr aaaetpzs aaafixmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078717

Reference Citation

The crystal structure and related material properties of La(NiSn)2 were obtained from the Materials Project database (MP-ID: mp-1078717, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La(NiSn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45345745
_cell_length_b   4.45345745
_cell_length_c   10.24631888
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(NiSn)2
_chemical_formula_sum   'La2 Ni4 Sn4'
_cell_volume   203.21814471
_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
  La  La0  1  0.75000000  0.75000000  0.24087628  1.0
  La  La1  1  0.25000000  0.25000000  0.75912372  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  0.62828410  1.0
  Ni  Ni5  1  0.25000000  0.25000000  0.37171590  1.0
  Sn  Sn6  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn7  1  0.25000000  0.75000000  0.50000000  1.0
  Sn  Sn8  1  0.75000000  0.75000000  0.87653857  1.0
  Sn  Sn9  1  0.25000000  0.25000000  0.12346143  1.0

Get direct link