Nd6GaGeI6

High-Entropy Materials HEA

MP-ID: mp-3294539 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Nd6GaGeI6

MP-ID

mp-3294539

Elements

Sites

Density

5.9944

g/cm³

Volume

980.21

Å³

Cell a

10.8439

Cell b

10.8439

Cell c

10.8337

α Angle

109.48

β Angle

109.48

γ Angle

109.50

Space Group

F222

Point Group

222

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
9.99	8.8553	3.0	(1,-1,0)
9.99	8.8502	11.3	(1,0,0)
10.00	8.8428	2.7	(0,0,1)
17.35	5.1116	2.7	(2,-1,0)
17.35	5.1111	1.3	(2,0,-1)
17.36	5.1087	1.4	(1,1,0)
17.37	5.1068	2.7	(1,0,1)
26.64	3.3467	6.0	(3,-2,0)
26.64	3.3459	6.1	(3,-1,0)
26.64	3.3459	6.0	(3,0,-1)
26.65	3.3445	6.0	(2,1,0)
26.66	3.3439	2.9	(2,0,1)
26.66	3.3439	2.9	(2,0,-3)
26.67	3.3427	6.0	(1,0,2)
28.52	3.1294	50.1	(2,2,-2)
28.53	3.1286	100.0	(2,-2,2)
33.57	2.6698	3.6	(4,-2,-1)
33.57	2.6694	7.2	(4,-1,-1)
33.60	2.6674	7.2	(2,1,1)
33.61	2.6667	3.6	(1,1,2)
36.61	2.4549	1.1	(3,2,-2)
36.61	2.4543	1.1	(3,-2,2)
40.76	2.2138	17.9	(4,-4,0)
40.78	2.2126	71.6	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.37771

eV/atom

Energy/atom

-26.31877

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3188

eV/atom

Volume/atom

35.01

Å³

c/a Ratio

0.9991

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.9284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7046

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294539

Reference Citation

The crystal structure and related material properties of Nd6GaGeI6 were obtained from the Materials Project database (MP-ID: mp-3294539, 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_Nd6GaGeI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.84388833
_cell_length_b   10.84388899
_cell_length_c   10.83368646
_cell_angle_alpha   109.47805005
_cell_angle_beta   109.47805019
_cell_angle_gamma   109.49568257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6GaGeI6
_chemical_formula_sum   'Nd12 Ga2 Ge2 I12'
_cell_volume   980.21190646
_cell_formula_units_Z   2
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  0.46907181  0.48443504  0.23439510  1.0
  Nd  Nd1  1  0.75003894  0.23467671  0.26560490  1.0
  Nd  Nd2  1  0.74992627  0.01484744  0.48459721  1.0
  Nd  Nd3  1  0.23467095  0.46974977  0.48459721  1.0
  Nd  Nd4  1  0.26532329  0.74996106  0.23439510  1.0
  Nd  Nd5  1  0.03025023  0.26532905  0.01540279  1.0
  Nd  Nd6  1  0.01556496  0.03092819  0.26560490  1.0
  Nd  Nd7  1  0.48515256  0.75007373  0.01540279  1.0
  Nd  Nd8  1  0.48498710  0.23498710  0.46997320  1.0
  Nd  Nd9  1  0.01560107  0.48439893  0.75000000  1.0
  Nd  Nd10  1  0.26501290  0.01501290  0.03002680  1.0
  Nd  Nd11  1  0.23439893  0.26560107  0.75000000  1.0
  Ga  Ga12  1  0.24973206  0.25026794  0.25000000  1.0
  Ga  Ga13  1  0.50026794  0.99973206  0.25000000  1.0
  Ge  Ge14  1  0.00021646  0.25021646  0.50043392  1.0
  Ge  Ge15  1  0.24978354  0.49978354  0.99956608  1.0
  I  I16  1  0.24977903  0.75686392  0.74210855  1.0
  I  I17  1  0.51475537  0.50767048  0.75789145  1.0
  I  I18  1  0.98451070  0.74177823  0.99202320  1.0
  I  I19  1  0.74313608  0.25022097  0.75789145  1.0
  I  I20  1  0.99232952  0.98524463  0.74210855  1.0
  I  I21  1  0.24975502  0.99248750  0.50797680  1.0
  I  I22  1  0.75822177  0.51548930  0.50797680  1.0
  I  I23  1  0.50751250  0.25024498  0.99202320  1.0
  I  I24  1  0.75764461  0.74235539  0.25000000  1.0
  I  I25  1  0.74246745  0.99246745  0.98493491  1.0
  I  I26  1  0.99235539  0.50764461  0.25000000  1.0
  I  I27  1  0.50753255  0.75753255  0.51506509  1.0

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