Nd5SnBi2C

High-Entropy Materials HEA

MP-ID: mp-3296362 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd5SnBi2C

MP-ID

mp-3296362

Elements

Sites

Density

8.1646

g/cm³

Volume

516.55

Å³

Cell a

9.3769

Cell b

9.3766

Cell c

6.7838

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
10.90	8.1204	5.0	(1,-1,0,0)
13.05	6.7838	3.5	(0,0,0,1)
17.03	5.2062	2.7	(1,0,-1,1)
18.93	4.6884	2.1	(2,-1,-1,0)
18.93	4.6883	1.3	(1,-2,1,0)
21.89	4.0603	1.2	(2,0,-2,0)
21.89	4.0602	1.0	(2,-2,0,0)
23.06	3.8569	16.1	(2,-1,-1,1)
23.06	3.8569	11.9	(1,-2,1,1)
25.57	3.4839	3.1	(2,-2,0,1)
26.27	3.3919	55.5	(0,0,0,2)
28.52	3.1299	17.1	(1,0,-1,2)
28.52	3.1298	17.6	(1,-1,0,2)
29.09	3.0693	16.8	(2,1,-3,0)
29.09	3.0693	16.8	(3,-1,-2,0)
29.09	3.0693	10.8	(1,2,-3,0)
29.09	3.0693	10.8	(3,-2,-1,0)
29.09	3.0692	10.9	(1,-3,2,0)
29.09	3.0692	10.9	(2,-3,1,0)
32.01	2.7964	77.9	(3,-1,-2,1)
32.01	2.7964	50.3	(1,2,-3,1)
32.01	2.7964	50.3	(3,-2,-1,1)
32.01	2.7963	100.0	(2,-3,1,1)
32.58	2.7481	54.4	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.87035

eV/atom

Energy/atom

-34.06902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0690

eV/atom

Volume/atom

28.70

Å³

c/a Ratio

0.7235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8194

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001590

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

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.2729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5207

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296362

Reference Citation

The crystal structure and related material properties of Nd5SnBi2C were obtained from the Materials Project database (MP-ID: mp-3296362, 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_Nd5SnBi2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37685427
_cell_length_b   9.37657585
_cell_length_c   6.78382128
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99901179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5SnBi2C
_chemical_formula_sum   'Nd10 Sn2 Bi4 C2'
_cell_volume   516.54812793
_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
  Nd  Nd0  1  0.66211236  0.32988607  0.99599439  1.0
  Nd  Nd1  1  0.33788764  0.66777371  0.99599439  1.0
  Nd  Nd2  1  0.33788764  0.66777371  0.50400561  1.0
  Nd  Nd3  1  0.66211236  0.32988607  0.50400561  1.0
  Nd  Nd4  1  0.78558219  0.78950519  0.75000000  1.0
  Nd  Nd5  1  0.21441781  0.00392400  0.75000000  1.0
  Nd  Nd6  1  1.00000000  0.21172985  0.75000000  1.0
  Nd  Nd7  1  0.21287146  0.21303322  0.25000000  1.0
  Nd  Nd8  1  0.78712854  0.00016076  0.25000000  1.0
  Nd  Nd9  1  0.00000000  0.78912398  0.25000000  1.0
  Sn  Sn10  1  0.40171075  0.40178961  0.75000000  1.0
  Sn  Sn11  1  0.59828925  0.00007886  0.75000000  1.0
  Bi  Bi12  1  0.00000000  0.59938490  0.75000000  1.0
  Bi  Bi13  1  0.59851521  0.59762224  0.25000000  1.0
  Bi  Bi14  1  0.40148479  0.99910703  0.25000000  1.0
  Bi  Bi15  1  1.00000000  0.40130698  0.25000000  1.0
  C  C16  1  0.00000000  0.99895590  0.00195810  1.0
  C  C17  1  0.00000000  0.99895590  0.49804190  1.0

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