Nd12Ga(SiBr4)3

High-Entropy Materials HEA

MP-ID: mp-3293790 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Nd12Ga(SiBr4)3

MP-ID

mp-3293790

Elements

Sites

Density

5.4622

g/cm³

Volume

864.52

Å³

Cell a

10.3994

Cell b

10.3994

Cell c

10.3994

α Angle

109.51

β Angle

109.51

γ Angle

109.51

Space Group

R32

Point Group

Crystal System

Trigonal

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
10.42	8.4931	8.2	(1,0,-1)
10.43	8.4809	10.3	(1,0,0)
18.09	4.9035	2.7	(2,-1,-1)
18.10	4.9011	7.0	(2,0,-1)
18.13	4.8941	2.7	(1,1,0)
23.43	3.7971	1.6	(2,1,-2)
25.70	3.4665	5.5	(3,-1,-1)
25.75	3.4598	1.8	(1,1,1)
27.79	3.2101	1.9	(1,2,-3)
27.79	3.2101	3.8	(3,-1,-2)
27.80	3.2094	2.4	(0,3,-2)
27.80	3.2094	4.8	(3,0,-2)
27.81	3.2074	5.8	(3,0,-1)
27.84	3.2042	7.3	(2,1,0)
29.78	3.0006	100.0	(2,2,-2)
35.05	2.5604	1.2	(1,2,-4)
35.05	2.5604	6.1	(4,-1,-2)
35.06	2.5594	2.9	(4,-1,-1)
35.12	2.5554	2.9	(2,1,1)
38.22	2.3545	1.2	(3,2,-3)
38.25	2.3532	1.6	(3,2,-2)
42.58	2.1233	36.0	(4,0,-4)
42.64	2.1202	24.1	(0,4,0)
42.64	2.1202	12.0	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.64052

eV/atom

Energy/atom

-21.27933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2793

eV/atom

Volume/atom

30.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.107

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

0.9406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8448

smaller = more stable mixing

VEC

3.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293790

Reference Citation

The crystal structure and related material properties of Nd12Ga(SiBr4)3 were obtained from the Materials Project database (MP-ID: mp-3293790, 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_Nd12Ga(SiBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.39936141
_cell_length_b   10.39936244
_cell_length_c   10.39936290
_cell_angle_alpha   109.51003327
_cell_angle_beta   109.51002071
_cell_angle_gamma   109.51002164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12Ga(SiBr4)3
_chemical_formula_sum   'Nd12 Ga1 Si3 Br12'
_cell_volume   864.51534275
_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  0.48110008  0.49182758  0.23986998  1.0
  Nd  Nd1  1  0.75000000  0.23922987  0.26077013  1.0
  Nd  Nd2  1  0.75000000  0.01051663  0.48948337  1.0
  Nd  Nd3  1  0.23986998  0.48110008  0.49182758  1.0
  Nd  Nd4  1  0.26077013  0.75000000  0.23922987  1.0
  Nd  Nd5  1  0.01889992  0.26013002  0.00817242  1.0
  Nd  Nd6  1  0.00817242  0.01889992  0.26013002  1.0
  Nd  Nd7  1  0.48948337  0.75000000  0.01051663  1.0
  Nd  Nd8  1  0.49182758  0.23986998  0.48110008  1.0
  Nd  Nd9  1  0.01051663  0.48948337  0.75000000  1.0
  Nd  Nd10  1  0.26013002  0.00817242  0.01889992  1.0
  Nd  Nd11  1  0.23922987  0.26077013  0.75000000  1.0
  Ga  Ga12  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si13  1  0.49997826  0.00002174  0.25000000  1.0
  Si  Si14  1  0.00002174  0.25000000  0.49997826  1.0
  Si  Si15  1  0.25000000  0.49997826  0.00002174  1.0
  Br  Br16  1  0.25000000  0.75545024  0.74454976  1.0
  Br  Br17  1  0.51116529  0.50558931  0.75603677  1.0
  Br  Br18  1  0.98883471  0.74396323  0.99441069  1.0
  Br  Br19  1  0.74454976  0.25000000  0.75545024  1.0
  Br  Br20  1  0.99441069  0.98883471  0.74396323  1.0
  Br  Br21  1  0.25000000  0.99446613  0.50553387  1.0
  Br  Br22  1  0.75603677  0.51116529  0.50558931  1.0
  Br  Br23  1  0.50553387  0.25000000  0.99446613  1.0
  Br  Br24  1  0.75545024  0.74454976  0.25000000  1.0
  Br  Br25  1  0.74396323  0.99441069  0.98883471  1.0
  Br  Br26  1  0.99446613  0.50553387  0.25000000  1.0
  Br  Br27  1  0.50558931  0.75603677  0.51116529  1.0

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