Nd3SnSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248956 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd3SnSe2

MP-ID

mp-3248956

Elements

Sites

Density

6.7693

g/cm³

Volume

174.01

Å³

Cell a

7.5118

Cell b

7.5118

Cell c

7.5118

α Angle

146.28

β Angle

131.72

γ Angle

60.18

Space Group

Immm

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
13.62	6.4995	1.1	(1,1,-1)
15.96	5.5546	1.6	(0,1,-1)
21.51	4.1317	1.6	(1,0,-1)
25.05	3.5544	13.1	(1,-1,0)
25.15	3.5409	6.5	(1,2,-2)
25.15	3.5409	6.5	(2,1,-1)
28.62	3.1185	1.9	(1,1,-2)
29.06	3.0726	99.8	(2,1,-2)
29.06	3.0726	99.8	(1,2,-1)
29.07	3.0719	100.0	(1,-1,1)
41.44	2.1788	38.3	(1,-1,-1)
41.57	2.1724	37.9	(1,2,-3)
41.57	2.1724	75.8	(0,3,-2)
41.57	2.1724	37.9	(2,1,0)
41.69	2.1665	37.3	(3,3,-3)
49.09	1.8557	3.2	(2,1,-3)
49.09	1.8557	1.1	(1,2,0)
49.16	1.8535	2.1	(2,-2,1)
49.21	1.8515	1.1	(0,3,-3)
49.21	1.8515	1.1	(3,0,0)
49.26	1.8499	1.0	(3,3,-4)
49.26	1.8499	2.1	(4,2,-3)
49.26	1.8499	1.0	(3,3,-2)
51.42	1.7772	20.5	(2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.74463

eV/atom

Energy/atom

-25.34852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3485

eV/atom

Volume/atom

29.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Nd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.7660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.118%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6377

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.500

Related Tasks

Related computation task IDs (1)

aaahcwdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248956

Reference Citation

The crystal structure and related material properties of Nd3SnSe2 were obtained from the Materials Project database (MP-ID: mp-3248956, 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_Nd3SnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51178214
_cell_length_b   7.51178263
_cell_length_c   7.51178333
_cell_angle_alpha   146.27732486
_cell_angle_beta   131.72314930
_cell_angle_gamma   60.18069355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3SnSe2
_chemical_formula_sum   'Nd3 Sn1 Se2'
_cell_volume   174.00769704
_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
  Nd  Nd0  1  0.82969723  0.32969723  0.50000000  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.17030277  0.67030277  0.50000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66480979  0.66480979  0.00000000  1.0
  Se  Se5  1  0.33519021  0.33519021  1.00000000  1.0

Get direct link