Nd4Sm6C4Br15

High-Entropy Materials HEA

MP-ID: mp-3295087 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nd4Sm6C4Br15

MP-ID

mp-3295087

Elements

Sites

Density

5.3785

g/cm³

Volume

841.54

Å³

Cell a

9.1008

Cell b

10.0319

Cell c

11.0109

α Angle

70.14

β Angle

66.00

γ Angle

70.62

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.05	9.7712	24.2	(0,0,1)
9.62	9.1924	2.8	(0,1,0)
10.92	8.1003	26.5	(1,0,0)
11.54	7.6657	8.3	(0,1,1)
11.65	7.5934	29.3	(1,0,1)
11.82	7.4887	4.2	(1,1,1)
12.83	6.8974	7.1	(1,1,0)
14.72	6.0194	7.0	(0,1,-1)
16.13	5.4940	4.3	(1,-1,0)
16.37	5.4164	3.7	(1,0,-1)
16.73	5.3006	6.9	(1,1,2)
17.83	4.9756	2.4	(1,0,2)
17.86	4.9676	1.6	(1,-1,1)
18.16	4.8856	2.6	(0,0,2)
18.43	4.8141	1.3	(0,1,2)
18.86	4.7059	2.4	(1,1,-1)
19.18	4.6282	5.7	(1,-1,-1)
19.29	4.6014	2.5	(0,2,1)
19.68	4.5117	1.7	(2,1,1)
19.95	4.4514	1.8	(1,2,0)
20.73	4.2852	1.8	(1,2,2)
20.77	4.2759	3.2	(2,0,1)
21.50	4.1339	4.6	(2,1,2)
22.55	3.9433	5.8	(0,1,-2)

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Energy Properties

Formation Energy/atom

-1.76301

eV/atom

Energy/atom

-20.20238

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2024

eV/atom

Volume/atom

29.02

Å³

c/a Ratio

1.2099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2134

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0886

J/mol·K

Ω Parameter

1.6645

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8267

smaller = more stable mixing

VEC

4.793

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8753

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295087

Reference Citation

The crystal structure and related material properties of Nd4Sm6C4Br15 were obtained from the Materials Project database (MP-ID: mp-3295087, 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_Nd4Sm6C4Br15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10080561
_cell_length_b   10.03190896
_cell_length_c   11.01086850
_cell_angle_alpha   70.13986639
_cell_angle_beta   66.00436972
_cell_angle_gamma   70.61811060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Sm6C4Br15
_chemical_formula_sum   'Nd4 Sm6 C4 Br15'
_cell_volume   841.53777068
_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  0.33480997  0.75242169  0.83002557  1.0
  Nd  Nd1  1  0.66519003  0.24757831  0.16997443  1.0
  Nd  Nd2  1  0.16988970  0.43000406  0.04557499  1.0
  Nd  Nd3  1  0.83011030  0.56999594  0.95442501  1.0
  Sm  Sm4  1  0.07856512  0.17927807  0.88909667  1.0
  Sm  Sm5  1  0.92143488  0.82072193  0.11090333  1.0
  Sm  Sm6  1  0.24791987  0.54094016  0.64498570  1.0
  Sm  Sm7  1  0.75208013  0.45905984  0.35501430  1.0
  Sm  Sm8  1  0.02577680  0.10465061  0.26419002  1.0
  Sm  Sm9  1  0.97422320  0.89534939  0.73580998  1.0
  C  C10  1  0.87857006  0.35827445  0.17379931  1.0
  C  C11  1  0.12142994  0.64172555  0.82620069  1.0
  C  C12  1  0.95678486  0.29274712  0.06197164  1.0
  C  C13  1  0.04321514  0.70725288  0.93802836  1.0
  Br  Br14  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br15  1  0.13196957  0.81398494  0.46897574  1.0
  Br  Br16  1  0.86803043  0.18601506  0.53102426  1.0
  Br  Br17  1  0.25312916  0.03186108  0.64455974  1.0
  Br  Br18  1  0.74687084  0.96813892  0.35544026  1.0
  Br  Br19  1  0.33327341  0.16346419  0.22278688  1.0
  Br  Br20  1  0.66672659  0.83653581  0.77721312  1.0
  Br  Br21  1  0.44910333  0.37202324  0.41498354  1.0
  Br  Br22  1  0.55089667  0.62797676  0.58501646  1.0
  Br  Br23  1  0.95388571  0.44063155  0.70045562  1.0
  Br  Br24  1  0.04611429  0.55936845  0.29954438  1.0
  Br  Br25  1  0.23059371  0.90790403  0.06328475  1.0
  Br  Br26  1  0.76940629  0.09209597  0.93671525  1.0
  Br  Br27  1  0.38713133  0.26865706  0.81357446  1.0
  Br  Br28  1  0.61286867  0.73134294  0.18642554  1.0

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