Nd9Y(Sn3Br)2

High-Entropy Materials HEA

MP-ID: mp-3294603 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Nd9Y(Sn3Br)2

MP-ID

mp-3294603

Elements

Sites

Density

7.0596

g/cm³

Volume

531.39

Å³

Cell a

9.4453

Cell b

9.4453

Cell c

6.8779

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.84	3.8932	1.1	(1,1,-2,1)
25.91	3.4389	12.6	(0,0,0,2)
28.15	3.1702	2.8	(1,0,-1,2)
28.88	3.0917	8.0	(3,-1,-2,0)
31.73	2.8199	67.8	(3,-1,-2,1)
32.20	2.7800	100.0	(2,-1,-1,2)
32.85	2.7266	70.5	(3,0,-3,0)
34.06	2.6321	1.2	(2,0,-2,2)
39.18	2.2992	1.2	(3,-1,-2,2)
41.93	2.1545	17.2	(4,-1,-3,1)
42.30	2.1366	2.2	(3,0,-3,2)
44.29	2.0450	1.7	(4,-4,0,0)
46.66	1.9466	24.5	(4,-2,-2,2)
49.50	1.8416	19.8	(3,-1,-2,3)
50.41	1.8104	12.2	(5,-2,-3,1)
51.18	1.7850	2.9	(5,-4,-1,0)
51.18	1.7850	1.5	(5,-1,-4,0)
52.03	1.7577	6.5	(4,0,-4,2)
53.28	1.7195	11.2	(0,0,0,4)
56.23	1.6360	1.2	(5,0,-5,0)
57.12	1.6126	7.1	(4,-1,-3,3)
58.24	1.5843	13.1	(5,-1,-4,2)
58.64	1.5742	3.0	(6,-3,-3,0)
59.83	1.5459	1.3	(4,-6,2,0)

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Energy Properties

Formation Energy/atom

-1.10333

eV/atom

Energy/atom

-26.66281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6628

eV/atom

Volume/atom

29.52

Å³

c/a Ratio

0.7282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9721

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007470

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

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.3828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6018

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.971

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294603

Reference Citation

The crystal structure and related material properties of Nd9Y(Sn3Br)2 were obtained from the Materials Project database (MP-ID: mp-3294603, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd9Y(Sn3Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44530859
_cell_length_b   9.44530948
_cell_length_c   6.87785652
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd9Y(Sn3Br)2
_chemical_formula_sum   'Nd9 Y1 Sn6 Br2'
_cell_volume   531.39331394
_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  0.26968343  0.26947232  0.74963703  1.0
  Nd  Nd1  1  0.99978889  0.73031657  0.74963703  1.0
  Nd  Nd2  1  0.73052768  0.00021111  0.74963703  1.0
  Nd  Nd3  1  0.99978889  0.26947232  0.25036297  1.0
  Nd  Nd4  1  0.73052768  0.73031657  0.25036297  1.0
  Nd  Nd5  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd6  1  0.26968343  0.00021111  0.25036297  1.0
  Nd  Nd7  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd8  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y9  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn10  1  0.60895014  0.99625410  0.25349484  1.0
  Sn  Sn11  1  0.00374590  0.39104986  0.74650516  1.0
  Sn  Sn12  1  0.38730396  0.99625410  0.74650516  1.0
  Sn  Sn13  1  0.60895014  0.61269604  0.74650516  1.0
  Sn  Sn14  1  0.00374590  0.61269604  0.25349484  1.0
  Sn  Sn15  1  0.38730396  0.39104986  0.25349484  1.0
  Br  Br16  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.50000000  1.0

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