Gd4Y(SiB4)2

High-Entropy Materials HEA

MP-ID: mp-3292360 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Gd4Y(SiB4)2

MP-ID

mp-3292360

Elements

Sites

Density

6.5845

g/cm³

Volume

434.05

Å³

Cell a

7.2739

Cell b

7.2739

Cell c

8.2035

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
20.38	4.3578	3.4	(1,1,1)
21.67	4.1018	30.3	(0,0,2)
24.48	3.6370	21.4	(2,0,0)
26.81	3.3249	9.2	(2,0,1)
27.42	3.2530	65.6	(2,1,0)
27.82	3.2069	11.3	(1,1,2)
29.54	3.0239	6.4	(2,1,1)
32.75	2.7345	11.1	(0,0,3)
32.91	2.7213	66.8	(2,0,2)
34.89	2.5717	15.1	(2,2,0)
35.21	2.5488	100.0	(2,1,2)
39.16	2.3002	24.9	(3,1,0)
40.74	2.2148	1.7	(3,1,1)
41.44	2.1789	4.5	(2,2,2)
43.22	2.0932	7.4	(2,1,3)
44.16	2.0509	14.8	(0,0,4)
44.93	2.0174	3.6	(3,2,0)
45.19	2.0063	4.7	(3,1,2)
48.60	1.8734	5.1	(2,2,3)
51.13	1.7864	4.3	(2,0,4)
51.82	1.7642	26.9	(4,1,0)
51.95	1.7603	9.5	(3,1,3)
52.77	1.7349	14.0	(2,1,4)
53.10	1.7248	1.3	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.70358

eV/atom

Energy/atom

-18.71824

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7182

eV/atom

Volume/atom

14.47

Å³

c/a Ratio

1.1278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

57.5331

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.6161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.045%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3837

smaller = more stable mixing

VEC

3.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfijg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292360

Reference Citation

The crystal structure and related material properties of Gd4Y(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3292360, 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_Gd4Y(SiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27394402
_cell_length_b   7.27394402
_cell_length_c   8.20349490
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd4Y(SiB4)2
_chemical_formula_sum   'Gd8 Y2 Si4 B16'
_cell_volume   434.04906129
_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
  Gd  Gd0  1  0.68061313  0.18061313  0.22538921  1.0
  Gd  Gd1  1  0.31938687  0.81938687  0.77461079  1.0
  Gd  Gd2  1  0.31938687  0.81938687  0.22538921  1.0
  Gd  Gd3  1  0.81938687  0.68061313  0.22538921  1.0
  Gd  Gd4  1  0.81938687  0.68061313  0.77461079  1.0
  Gd  Gd5  1  0.68061313  0.18061313  0.77461079  1.0
  Gd  Gd6  1  0.18061313  0.31938687  0.77461079  1.0
  Gd  Gd7  1  0.18061313  0.31938687  0.22538921  1.0
  Y  Y8  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.11431969  0.61431969  0.50000000  1.0
  Si  Si11  1  0.88568031  0.38568031  0.50000000  1.0
  Si  Si12  1  0.38568031  0.11431969  0.50000000  1.0
  Si  Si13  1  0.61431969  0.88568031  0.50000000  1.0
  B  B14  1  0.17179877  0.03918207  0.00000000  1.0
  B  B15  1  0.82820123  0.96081793  0.00000000  1.0
  B  B16  1  0.96081793  0.17179877  0.00000000  1.0
  B  B17  1  0.32820123  0.53918207  0.00000000  1.0
  B  B18  1  0.03918207  0.82820123  0.00000000  1.0
  B  B19  1  0.67179877  0.46081793  0.00000000  1.0
  B  B20  1  0.53918207  0.67179877  0.00000000  1.0
  B  B21  1  0.46081793  0.32820123  0.00000000  1.0
  B  B22  1  0.09093558  0.59093558  0.00000000  1.0
  B  B23  1  0.90906442  0.40906442  0.00000000  1.0
  B  B24  1  0.40906442  0.09093558  0.00000000  1.0
  B  B25  1  0.59093558  0.90906442  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.15850316  1.0
  B  B27  1  0.00000000  0.00000000  0.84149684  1.0
  B  B28  1  0.50000000  0.50000000  0.84149684  1.0
  B  B29  1  0.50000000  0.50000000  0.15850316  1.0

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