Nd12Ga(GeBr4)3

High-Entropy Materials HEA

MP-ID: mp-3295070 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Nd12Ga(GeBr4)3

MP-ID

mp-3295070

Elements

Sites

Density

5.6976

g/cm³

Volume

867.75

Å³

Cell a

10.4077

Cell b

10.4062

Cell c

10.4077

α Angle

109.47

β Angle

109.47

γ Angle

109.47

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
10.41	8.4980	12.9	(1,0,-1)
10.41	8.4971	12.6	(1,-1,0)
18.08	4.9063	1.6	(2,0,-1)
18.08	4.9062	3.2	(2,-1,-1)
18.08	4.9056	1.7	(1,-2,1)
23.41	3.8003	2.2	(2,1,-2)
23.41	3.8001	1.8	(2,-2,1)
25.68	3.4692	2.8	(3,-1,-1)
27.78	3.2120	4.2	(3,0,-2)
27.78	3.2119	4.1	(3,-1,-2)
27.78	3.2118	4.1	(3,-2,-1)
27.78	3.2115	4.1	(2,-3,0)
29.74	3.0043	100.0	(2,2,-2)
31.59	2.8325	1.8	(3,-2,-2)
31.59	2.8324	1.0	(3,-3,0)
35.02	2.5622	4.5	(4,-1,-2)
35.02	2.5622	1.5	(4,-2,-1)
35.03	2.5619	2.2	(2,-4,1)
38.19	2.3569	1.3	(3,2,-2)
38.19	2.3568	2.1	(3,-3,2)
42.55	2.1245	12.1	(4,0,-4)
42.55	2.1245	24.2	(4,0,0)
42.56	2.1243	36.4	(4,-4,0)
52.77	1.7346	6.2	(2,2,-6)

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Energy Properties

Formation Energy/atom

-1.67551

eV/atom

Energy/atom

-21.86056

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8606

eV/atom

Volume/atom

30.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.000

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

0.8075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8437

smaller = more stable mixing

VEC

3.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.050

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295070

Reference Citation

The crystal structure and related material properties of Nd12Ga(GeBr4)3 were obtained from the Materials Project database (MP-ID: mp-3295070, 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(GeBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.40770978
_cell_length_b   10.40621249
_cell_length_c   10.40771031
_cell_angle_alpha   109.46830433
_cell_angle_beta   109.47413833
_cell_angle_gamma   109.46831241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12Ga(GeBr4)3
_chemical_formula_sum   'Nd12 Ga1 Ge3 Br12'
_cell_volume   867.75424255
_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  0.25978133  0.00978133  0.01956266  1.0
  Nd  Nd1  1  0.01931332  0.25965666  0.00965666  1.0
  Nd  Nd2  1  0.49034334  0.75000000  0.00965666  1.0
  Nd  Nd3  1  0.75067680  0.24120940  0.25934799  1.0
  Nd  Nd4  1  0.00867019  0.01813959  0.25934799  1.0
  Nd  Nd5  1  0.00867019  0.49053260  0.74932320  1.0
  Nd  Nd6  1  0.24065201  0.25879060  0.74932320  1.0
  Nd  Nd7  1  0.25978133  0.75000000  0.24021867  1.0
  Nd  Nd8  1  0.24065201  0.48186041  0.49132981  1.0
  Nd  Nd9  1  0.48043734  0.49021867  0.24021867  1.0
  Nd  Nd10  1  0.75067680  0.00946740  0.49132981  1.0
  Nd  Nd11  1  0.49034334  0.24034334  0.48068668  1.0
  Ga  Ga12  1  0.00000000  0.25000000  0.50000000  1.0
  Ge  Ge13  1  0.24977073  0.49977073  0.99954146  1.0
  Ge  Ge14  1  0.50045854  0.00022927  0.25022927  1.0
  Ge  Ge15  1  0.24977073  0.25000000  0.25022927  1.0
  Br  Br16  1  0.75483011  0.74375568  0.24958492  1.0
  Br  Br17  1  0.50509035  0.25000000  0.99490965  1.0
  Br  Br18  1  0.25041508  0.99417076  0.50524519  1.0
  Br  Br19  1  0.51177513  0.50588857  0.75588857  1.0
  Br  Br20  1  0.99475481  0.98892657  0.74516989  1.0
  Br  Br21  1  0.74411143  0.99411143  0.98822487  1.0
  Br  Br22  1  0.50509035  0.75509035  0.51018070  1.0
  Br  Br23  1  0.75483011  0.51107343  0.50524519  1.0
  Br  Br24  1  0.99475481  0.50582924  0.24958492  1.0
  Br  Br25  1  0.98981930  0.74490965  0.99490965  1.0
  Br  Br26  1  0.25041508  0.75624432  0.74516989  1.0
  Br  Br27  1  0.74411143  0.25000000  0.75588857  1.0

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