Gd(Co2B)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-645286 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Gd(Co2B)6

MP-ID

mp-645286

Elements

Sites

Density

8.3113

g/cm³

Volume

185.67

Å³

Cell a

5.9300

Cell b

5.9300

Cell c

5.9300

α Angle

104.11

β Angle

104.11

γ Angle

104.11

Space Group

R-3m

Point Group

-3m

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
18.98	4.6764	4.1	(1,0,-1)
25.10	3.5474	16.2	(1,1,-1)
26.63	3.3477	5.3	(1,1,0)
31.66	2.8262	22.2	(2,0,-1)
32.90	2.7221	20.3	(0,0,2)
32.90	2.7221	40.5	(2,0,0)
33.18	2.6999	48.3	(2,-1,-1)
36.67	2.4509	1.6	(1,1,1)
38.26	2.3525	2.7	(2,1,-1)
38.50	2.3382	1.5	(2,0,-2)
41.60	2.1708	85.5	(2,1,0)
42.06	2.1484	100.0	(2,-1,-2)
42.06	2.1484	50.0	(2,1,-2)
46.52	1.9523	4.9	(3,-1,-1)
47.43	1.9169	35.3	(3,0,-1)
50.28	1.8147	33.5	(2,2,-1)
50.67	1.8016	2.0	(3,0,-2)
50.94	1.7926	3.5	(2,1,1)
51.53	1.7737	10.9	(2,2,-2)
51.72	1.7675	1.1	(3,-1,-2)
54.22	1.6918	13.3	(3,1,-1)
54.85	1.6738	9.3	(2,2,0)
55.40	1.6584	10.4	(3,1,-2)
58.33	1.5820	1.1	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.33277

eV/atom

Energy/atom

-7.68822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9781

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.1728

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.632

Element Family

3d-TM

Solute Fraction

0.368

Interstitial Fraction

0.316

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.3180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1795

smaller = more stable mixing

VEC

6.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Co-based Alloy

Matrix Element

Co · 0.632

Related Tasks

Related computation task IDs (5)

aaadnbgp aaadrjzy aaaeudqp aaafxfrb aaagaagu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645286

Reference Citation

The crystal structure and related material properties of Gd(Co2B)6 were obtained from the Materials Project database (MP-ID: mp-645286, 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_Gd(Co2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93003670
_cell_length_b   5.93003670
_cell_length_c   5.93003666
_cell_angle_alpha   104.10935315
_cell_angle_beta   104.10935315
_cell_angle_gamma   104.10935920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(Co2B)6
_chemical_formula_sum   'Gd1 Co12 B6'
_cell_volume   185.66948193
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.86698855  0.13301145  1.0
  Co  Co2  1  0.86698855  0.50000000  0.13301145  1.0
  Co  Co3  1  0.50000000  0.13301145  0.86698855  1.0
  Co  Co4  1  0.45784544  0.18570020  0.45784544  1.0
  Co  Co5  1  0.81429980  0.54215456  0.54215456  1.0
  Co  Co6  1  0.18570020  0.45784544  0.45784544  1.0
  Co  Co7  1  0.54215456  0.54215456  0.81429980  1.0
  Co  Co8  1  0.13301145  0.86698855  0.50000000  1.0
  Co  Co9  1  0.86698855  0.13301145  0.50000000  1.0
  Co  Co10  1  0.54215456  0.81429980  0.54215456  1.0
  Co  Co11  1  0.13301145  0.50000000  0.86698855  1.0
  Co  Co12  1  0.45784544  0.45784544  0.18570020  1.0
  B  B13  1  0.67699882  0.23059730  0.23059730  1.0
  B  B14  1  0.23059730  0.23059730  0.67699882  1.0
  B  B15  1  0.23059730  0.67699882  0.23059730  1.0
  B  B16  1  0.76940270  0.76940270  0.32300118  1.0
  B  B17  1  0.76940270  0.32300118  0.76940270  1.0
  B  B18  1  0.32300118  0.76940270  0.76940270  1.0

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