Nd10Sn5BiCl2

High-Entropy Materials HEA

MP-ID: mp-3294647 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd10Sn5BiCl2

MP-ID

mp-3294647

Elements

Sites

Density

7.3193

g/cm³

Volume

525.40

Å³

Cell a

9.4584

Cell b

9.4584

Cell c

6.7974

α Angle

90.00

β Angle

90.00

γ Angle

120.23

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
10.83	8.1721	8.5	(1,0,-1,0)
16.97	5.2259	1.4	(1,0,-1,1)
21.75	4.0860	2.7	(2,0,-2,0)
25.43	3.5020	1.0	(2,0,-2,1)
26.22	3.3987	23.7	(0,0,0,2)
28.43	3.1397	6.3	(1,-1,0,2)
28.44	3.1381	5.0	(1,0,-1,2)
28.82	3.0981	11.1	(3,-2,-1,0)
28.86	3.0934	7.2	(3,-1,-2,0)
28.94	3.0857	6.5	(2,1,-3,0)
31.74	2.8191	30.4	(3,-2,-1,1)
31.78	2.8155	44.1	(3,-1,-2,1)
31.85	2.8097	43.6	(2,1,-3,1)
32.44	2.7599	100.0	(2,-1,-1,2)
32.48	2.7566	44.0	(1,1,-2,2)
32.76	2.7336	36.2	(3,-3,0,0)
32.88	2.7240	65.3	(3,0,-3,0)
34.27	2.6167	2.4	(2,-2,0,2)
34.32	2.6129	4.3	(2,0,-2,2)
39.80	2.2647	1.2	(3,1,-4,0)
40.39	2.2333	2.0	(4,-2,-2,1)
41.89	2.1564	9.5	(4,-3,-1,1)
41.98	2.1522	10.3	(4,-1,-3,1)
42.05	2.1486	8.1	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-1.19327

eV/atom

Energy/atom

-28.34428

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3443

eV/atom

Volume/atom

29.19

Å³

c/a Ratio

0.7187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8860

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009300

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

0.3729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6573

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294647

Reference Citation

The crystal structure and related material properties of Nd10Sn5BiCl2 were obtained from the Materials Project database (MP-ID: mp-3294647, 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_Nd10Sn5BiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45843747
_cell_length_b   9.45843746
_cell_length_c   6.79737636
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.23162890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10Sn5BiCl2
_chemical_formula_sum   'Nd10 Sn5 Bi1 Cl2'
_cell_volume   525.40274770
_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  0.66807330  0.33065976  0.00176816  1.0
  Nd  Nd1  1  0.33065976  0.66807330  0.49823184  1.0
  Nd  Nd2  1  0.66807330  0.33065976  0.49823184  1.0
  Nd  Nd3  1  0.33065976  0.66807330  0.00176816  1.0
  Nd  Nd4  1  0.73663311  0.00513920  0.75000000  1.0
  Nd  Nd5  1  0.73596835  0.73596835  0.25000000  1.0
  Nd  Nd6  1  0.00045232  0.26480600  0.25000000  1.0
  Nd  Nd7  1  0.00513920  0.73663311  0.75000000  1.0
  Nd  Nd8  1  0.26058956  0.26058956  0.75000000  1.0
  Nd  Nd9  1  0.26480600  0.00045232  0.25000000  1.0
  Sn  Sn10  1  0.99934258  0.61121941  0.25000000  1.0
  Sn  Sn11  1  0.61121941  0.99934258  0.25000000  1.0
  Sn  Sn12  1  0.38991940  0.00110270  0.75000000  1.0
  Sn  Sn13  1  0.00110270  0.38991940  0.75000000  1.0
  Sn  Sn14  1  0.38899078  0.38899078  0.25000000  1.0
  Bi  Bi15  1  0.61173587  0.61173587  0.75000000  1.0
  Cl  Cl16  1  0.99831530  0.99831530  0.50093727  1.0
  Cl  Cl17  1  0.99831530  0.99831530  0.99906273  1.0

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