Gd3GeBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294326 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

Gd3GeBr3

MP-ID

mp-3294326

Elements

Sites

Density

6.4140

g/cm³

Volume

812.00

Å³

Cell a

10.1795

Cell b

10.1795

Cell c

10.1795

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
10.64	8.3115	15.4	(0,1,0)
10.64	8.3115	15.4	(1,0,-1)
18.49	4.7987	5.6	(2,0,-1)
23.94	3.7170	4.1	(2,1,-1)
26.26	3.3932	5.6	(3,-1,-1)
28.41	3.1415	3.8	(1,-3,0)
28.41	3.1415	14.5	(2,1,0)
30.42	2.9386	100.0	(2,2,-2)
32.31	2.7705	2.4	(0,3,0)
32.31	2.7705	1.8	(2,-3,2)
35.83	2.5060	3.4	(1,-4,1)
35.83	2.5060	6.9	(2,1,1)
39.08	2.3052	7.0	(4,0,-1)
43.56	2.0779	59.8	(4,0,0)
43.56	2.0779	12.0	(0,0,4)
44.97	2.0158	2.2	(4,1,-1)
50.31	1.8137	3.7	(5,0,-1)
51.58	1.7720	1.4	(5,-3,-3)
52.82	1.7331	2.5	(5,1,-2)
54.05	1.6966	6.1	(2,-6,2)
54.05	1.6966	18.3	(2,2,2)
55.26	1.6623	2.7	(3,2,1)
57.63	1.5996	7.0	(6,-1,-1)
57.63	1.5996	1.1	(5,-3,2)

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Energy Properties

Formation Energy/atom

-1.60022

eV/atom

Energy/atom

-27.86302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8630

eV/atom

Volume/atom

29.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

86.9870

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.107130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 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

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8151

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.429

Related Tasks

Related computation task IDs (1)

aaahflgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294326

Reference Citation

The crystal structure and related material properties of Gd3GeBr3 were obtained from the Materials Project database (MP-ID: mp-3294326, 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

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Raw CIF Data

# generated using pymatgen
data_Gd3GeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17948855
_cell_length_b   10.17948966
_cell_length_c   10.17948835
_cell_angle_alpha   109.47121996
_cell_angle_beta   109.47122216
_cell_angle_gamma   109.47121962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3GeBr3
_chemical_formula_sum   'Gd12 Ge4 Br12'
_cell_volume   811.99998965
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.48869655  0.75000000  0.01130345  1.0
  Gd  Gd1  1  0.75000000  0.23869655  0.26130345  1.0
  Gd  Gd2  1  0.23869655  0.26130345  0.75000000  1.0
  Gd  Gd3  1  0.47739509  0.48869655  0.23869655  1.0
  Gd  Gd4  1  0.26130345  0.01130345  0.02260491  1.0
  Gd  Gd5  1  0.23869655  0.47739509  0.48869655  1.0
  Gd  Gd6  1  0.01130345  0.02260491  0.26130345  1.0
  Gd  Gd7  1  0.01130345  0.48869655  0.75000000  1.0
  Gd  Gd8  1  0.48869655  0.23869655  0.47739509  1.0
  Gd  Gd9  1  0.75000000  0.01130345  0.48869655  1.0
  Gd  Gd10  1  0.02260491  0.26130345  0.01130345  1.0
  Gd  Gd11  1  0.26130345  0.75000000  0.23869655  1.0
  Ge  Ge12  1  0.25000000  0.25000000  0.25000000  1.0
  Ge  Ge13  1  0.00000000  0.25000000  0.50000000  1.0
  Ge  Ge14  1  0.25000000  0.50000000  0.00000000  1.0
  Ge  Ge15  1  0.50000000  0.00000000  0.25000000  1.0
  Br  Br16  1  0.99505039  0.99010077  0.74505039  1.0
  Br  Br17  1  0.75494961  0.74505039  0.25000000  1.0
  Br  Br18  1  0.99010077  0.74505039  0.99505039  1.0
  Br  Br19  1  0.25000000  0.99505039  0.50494961  1.0
  Br  Br20  1  0.74505039  0.99505039  0.99010077  1.0
  Br  Br21  1  0.50494961  0.25000000  0.99505039  1.0
  Br  Br22  1  0.74505039  0.25000000  0.75494961  1.0
  Br  Br23  1  0.50494961  0.75494961  0.50989923  1.0
  Br  Br24  1  0.75494961  0.50989923  0.50494961  1.0
  Br  Br25  1  0.25000000  0.75494961  0.74505039  1.0
  Br  Br26  1  0.50989923  0.50494961  0.75494961  1.0
  Br  Br27  1  0.99505039  0.50494961  0.25000000  1.0

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