Nd10InBi5Se2

High-Entropy Materials HEA

MP-ID: mp-3296120 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd10InBi5Se2

MP-ID

mp-3296120

Elements

Sites

Density

8.4255

g/cm³

Volume

543.96

Å³

Cell a

9.5181

Cell b

9.5181

Cell c

6.9087

α Angle

90.00

β Angle

90.00

γ Angle

119.65

Space Group

Amm2

Point Group

mm2

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
10.75	8.2282	2.9	(1,-1,0,0)
16.72	5.3026	1.3	(1,0,-1,1)
21.48	4.1361	2.3	(2,0,-2,0)
22.61	3.9334	2.7	(1,1,-2,1)
22.69	3.9191	7.2	(2,-1,-1,1)
25.79	3.4544	30.2	(0,0,0,2)
27.99	3.1876	3.7	(1,0,-1,2)
28.50	3.1314	7.9	(2,1,-3,0)
28.62	3.1194	6.9	(3,-1,-2,0)
28.68	3.1123	1.9	(2,-3,1,0)
28.68	3.1123	1.9	(3,-2,-1,0)
31.36	2.8521	44.9	(2,1,-3,1)
31.47	2.8431	22.1	(1,-3,2,1)
31.47	2.8431	22.1	(3,-1,-2,1)
31.53	2.8377	59.3	(3,-2,-1,1)
31.96	2.8007	56.8	(1,1,-2,2)
32.02	2.7955	100.0	(2,-1,-1,2)
32.47	2.7574	33.7	(0,3,-3,0)
32.47	2.7574	33.7	(3,0,-3,0)
32.65	2.7427	30.5	(3,-3,0,0)
33.81	2.6513	6.8	(2,0,-2,2)
33.88	2.6455	2.7	(2,-2,0,2)
38.82	2.3200	1.8	(2,1,-3,2)
39.47	2.2830	1.4	(4,-3,-1,0)

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Energy Properties

Formation Energy/atom

-1.23637

eV/atom

Energy/atom

-36.67488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6749

eV/atom

Volume/atom

30.22

Å³

c/a Ratio

0.7259

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3183

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.3710

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5178

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.159

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296120

Reference Citation

The crystal structure and related material properties of Nd10InBi5Se2 were obtained from the Materials Project database (MP-ID: mp-3296120, 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_Nd10InBi5Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51812101
_cell_length_b   9.51812151
_cell_length_c   6.90870831
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.64553186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10InBi5Se2
_chemical_formula_sum   'Nd10 In1 Bi5 Se2'
_cell_volume   543.96397320
_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  0.66382602  0.33449718  0.99899156  1.0
  Nd  Nd1  1  0.33449718  0.66382602  0.99899156  1.0
  Nd  Nd2  1  0.33449718  0.66382602  0.50100844  1.0
  Nd  Nd3  1  0.66382602  0.33449718  0.50100844  1.0
  Nd  Nd4  1  0.74384281  0.74384281  0.75000000  1.0
  Nd  Nd5  1  0.25602026  0.00513669  0.75000000  1.0
  Nd  Nd6  1  0.00513669  0.25602026  0.75000000  1.0
  Nd  Nd7  1  0.25378097  0.25378097  0.25000000  1.0
  Nd  Nd8  1  0.74600173  0.00043784  0.25000000  1.0
  Nd  Nd9  1  0.00043784  0.74600173  0.25000000  1.0
  In  In10  1  0.39456079  0.39456079  0.75000000  1.0
  Bi  Bi11  1  0.60730496  0.00092185  0.75000000  1.0
  Bi  Bi12  1  0.00092185  0.60730496  0.75000000  1.0
  Bi  Bi13  1  0.60490190  0.60490190  0.25000000  1.0
  Bi  Bi14  1  0.39298670  0.99973691  0.25000000  1.0
  Bi  Bi15  1  0.99973691  0.39298670  0.25000000  1.0
  Se  Se16  1  0.99886009  0.99886009  0.00034988  1.0
  Se  Se17  1  0.99886009  0.99886009  0.49965012  1.0

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