K(GdB8)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296841 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

K(GdB8)3

MP-ID

mp-3296841

Elements

Sites

Density

4.5600

g/cm³

Volume

280.51

Å³

Cell a

7.1325

Cell b

7.1325

Cell c

5.8445

α Angle

90.00

β Angle

90.00

γ Angle

109.36

Space Group

Cmmm

Point Group

mmm

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
13.16	6.7293	14.5	(1,0,0)
15.16	5.8445	5.9	(0,0,1)
15.22	5.8196	5.8	(1,-1,0)
20.12	4.4126	13.8	(1,0,1)
21.55	4.1239	59.1	(1,-1,1)
21.55	4.1237	29.6	(1,1,0)
25.37	3.5107	2.5	(2,-1,0)
25.37	3.5107	2.5	(1,-2,0)
26.45	3.3694	3.3	(1,1,1)
26.49	3.3646	3.3	(2,0,0)
29.69	3.0095	3.4	(2,-1,1)
30.59	2.9222	25.2	(0,0,2)
30.66	2.9160	100.0	(2,0,1)
30.73	2.9098	24.7	(2,-2,0)
33.43	2.6804	3.2	(1,0,2)
33.49	2.6755	1.6	(2,1,0)
34.34	2.6115	1.7	(1,-1,2)
34.43	2.6048	1.7	(2,-2,1)
36.95	2.4327	3.1	(2,1,1)
37.73	2.3843	31.9	(1,1,2)
37.84	2.3775	31.6	(3,-1,0)
40.15	2.2460	3.1	(2,-1,2)
40.90	2.2063	1.1	(2,0,2)
40.90	2.2063	1.1	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.44080

eV/atom

Energy/atom

-11.60229

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6023

eV/atom

Volume/atom

10.02

Å³

c/a Ratio

0.8194

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9296

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4905

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.0776

J/mol·K

Ω Parameter

0.8999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3330

smaller = more stable mixing

VEC

2.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfozp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296841

Reference Citation

The crystal structure and related material properties of K(GdB8)3 were obtained from the Materials Project database (MP-ID: mp-3296841, 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_K(GdB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13251287
_cell_length_b   7.13251218
_cell_length_c   5.84447566
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.35845071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(GdB8)3
_chemical_formula_sum   'K1 Gd3 B24'
_cell_volume   280.51471243
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Gd  Gd1  1  0.75324773  0.24675227  0.50000000  1.0
  Gd  Gd2  1  0.50000000  0.50000000  0.00000000  1.0
  Gd  Gd3  1  0.24675227  0.75324773  0.50000000  1.0
  B  B4  1  0.17654265  0.32648640  0.64979986  1.0
  B  B5  1  0.92380287  0.57410945  0.14927829  1.0
  B  B6  1  0.67351360  0.82345735  0.64979986  1.0
  B  B7  1  0.42589055  0.07619713  0.14927829  1.0
  B  B8  1  0.17654265  0.32648640  0.35020014  1.0
  B  B9  1  0.92380287  0.57410945  0.85072171  1.0
  B  B10  1  0.67351360  0.82345735  0.35020014  1.0
  B  B11  1  0.42589055  0.07619713  0.85072171  1.0
  B  B12  1  0.40063923  0.40063923  0.50000000  1.0
  B  B13  1  0.14842407  0.65123605  0.00000000  1.0
  B  B14  1  0.89888207  0.89888207  0.50000000  1.0
  B  B15  1  0.65123605  0.14842407  0.00000000  1.0
  B  B16  1  0.32648640  0.17654265  0.64979986  1.0
  B  B17  1  0.07619713  0.42589055  0.14927829  1.0
  B  B18  1  0.82345735  0.67351360  0.64979986  1.0
  B  B19  1  0.57410945  0.92380287  0.14927829  1.0
  B  B20  1  0.10111793  0.10111793  0.50000000  1.0
  B  B21  1  0.85157593  0.34876395  0.00000000  1.0
  B  B22  1  0.59936077  0.59936077  0.50000000  1.0
  B  B23  1  0.34876395  0.85157593  0.00000000  1.0
  B  B24  1  0.32648640  0.17654265  0.35020014  1.0
  B  B25  1  0.07619713  0.42589055  0.85072171  1.0
  B  B26  1  0.82345735  0.67351360  0.35020014  1.0
  B  B27  1  0.57410945  0.92380287  0.85072171  1.0

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