NdY9(Pb3Br)2

High-Entropy Materials HEA

MP-ID: mp-3296036 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NdY9(Pb3Br)2

MP-ID

mp-3296036

Elements

Sites

Density

7.7699

g/cm³

Volume

501.68

Å³

Cell a

9.2661

Cell b

9.2595

Cell c

6.7532

α Angle

90.00

β Angle

90.00

γ Angle

120.02

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
11.03	8.0228	3.6	(1,0,-1,0)
19.16	4.6331	4.6	(2,-1,-1,0)
19.17	4.6298	6.5	(1,1,-2,0)
22.16	4.0114	6.4	(2,0,-2,0)
22.18	4.0086	6.9	(0,2,-2,0)
23.28	3.8204	17.7	(2,-1,-1,1)
23.29	3.8186	28.8	(1,1,-2,1)
26.40	3.3766	42.4	(0,0,0,2)
29.47	3.0314	2.9	(2,1,-3,0)
29.47	3.0305	1.4	(1,2,-3,0)
32.36	2.7667	42.1	(3,-1,-2,1)
32.37	2.7656	39.1	(2,1,-3,1)
32.38	2.7649	43.4	(1,2,-3,1)
32.82	2.7288	54.2	(2,-1,-1,2)
32.83	2.7281	100.0	(1,1,-2,2)
33.51	2.6743	79.7	(3,0,-3,0)
33.53	2.6724	39.3	(0,3,-3,0)
34.73	2.5832	5.4	(2,0,-2,2)
34.74	2.5825	5.5	(0,2,-2,2)
39.97	2.2557	1.9	(2,1,-3,2)
40.54	2.2255	1.1	(4,-1,-3,0)
40.55	2.2246	1.3	(3,1,-4,0)
40.57	2.2237	1.7	(1,3,-4,0)
41.20	2.1912	4.2	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.96809

eV/atom

Energy/atom

-32.99414

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9941

eV/atom

Volume/atom

27.87

Å³

c/a Ratio

0.7288

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9855

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

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

0.5490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6596

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296036

Reference Citation

The crystal structure and related material properties of NdY9(Pb3Br)2 were obtained from the Materials Project database (MP-ID: mp-3296036, 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_NdY9(Pb3Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26612825
_cell_length_b   9.25953838
_cell_length_c   6.75316885
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02354509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdY9(Pb3Br)2
_chemical_formula_sum   'Nd1 Y9 Pb6 Br2'
_cell_volume   501.67538787
_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  0.26929852  0.00000000  0.25000000  1.0
  Y  Y1  1  0.72897694  0.00000000  0.75000000  1.0
  Y  Y2  1  0.00107136  0.26877648  0.25000000  1.0
  Y  Y3  1  0.99945084  0.72995552  0.75000000  1.0
  Y  Y4  1  0.73229588  0.73122352  0.25000000  1.0
  Y  Y5  1  0.26949532  0.27004448  0.75000000  1.0
  Y  Y6  1  0.33383959  0.66675256  0.99965259  1.0
  Y  Y7  1  0.66708803  0.33324744  0.99965259  1.0
  Y  Y8  1  0.66708803  0.33324744  0.50034741  1.0
  Y  Y9  1  0.33383959  0.66675256  0.50034741  1.0
  Pb  Pb10  1  0.61635039  0.00000000  0.25000000  1.0
  Pb  Pb11  1  0.38754121  0.00000000  0.75000000  1.0
  Pb  Pb12  1  0.99700176  0.60739565  0.25000000  1.0
  Pb  Pb13  1  0.00030386  0.38825335  0.75000000  1.0
  Pb  Pb14  1  0.38960612  0.39260435  0.25000000  1.0
  Pb  Pb15  1  0.61205052  0.61174665  0.75000000  1.0
  Br  Br16  1  0.99735152  0.00000000  0.99746288  1.0
  Br  Br17  1  0.99735152  0.00000000  0.50253712  1.0

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