GdCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069379 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

GdCoSi3

MP-ID

mp-1069379

Elements

Sites

Density

6.2456

g/cm³

Volume

79.88

Å³

Cell a

5.6129

Cell b

5.6129

Cell c

5.6129

α Angle

137.47

β Angle

137.47

γ Angle

61.72

Space Group

I4mm

Point Group

4mm

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
18.41	4.8182	23.2	(1,1,-1)
23.72	3.7506	65.4	(1,0,0)
31.06	2.8791	57.1	(0,0,1)
35.60	2.5219	100.0	(2,1,-1)
36.35	2.4715	90.8	(1,1,0)
37.33	2.4091	14.7	(2,2,-2)
44.50	2.0359	53.9	(1,-1,1)
48.55	1.8753	8.5	(2,0,0)
49.32	1.8476	9.0	(2,2,-1)
51.04	1.7893	17.6	(1,0,1)
52.53	1.7420	22.7	(3,2,-2)
57.37	1.6061	2.9	(3,3,-3)
58.24	1.5841	47.0	(2,1,0)
59.44	1.5550	15.2	(3,1,-1)
64.76	1.4396	17.2	(0,0,2)
66.68	1.4026	20.2	(3,3,-2)
67.96	1.3793	3.1	(1,1,1)
70.01	1.3440	3.4	(2,-1,1)
71.25	1.3236	18.1	(3,2,-1)
72.48	1.3041	5.8	(4,3,-3)
73.56	1.2876	9.2	(1,-1,2)
75.38	1.2609	4.9	(4,2,-2)
76.14	1.2502	10.5	(3,0,0)
76.59	1.2439	20.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.63600

eV/atom

Energy/atom

-8.13310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.1757

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8789

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.086120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2781

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaadmvca aaadwweu aaaeulbc aaafavaf aaafxgti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069379

Reference Citation

The crystal structure and related material properties of GdCoSi3 were obtained from the Materials Project database (MP-ID: mp-1069379, 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_GdCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61287754
_cell_length_b   5.61287754
_cell_length_c   5.61287754
_cell_angle_alpha   137.46651213
_cell_angle_beta   137.46651213
_cell_angle_gamma   61.72105028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdCoSi3
_chemical_formula_sum   'Gd1 Co1 Si3'
_cell_volume   79.87957773
_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  0.00244100  0.00244100  0.00000000  1.0
  Co  Co1  1  0.66117700  0.66117700  0.00000000  1.0
  Si  Si2  1  0.42978400  0.42978400  0.00000000  1.0
  Si  Si3  1  0.26179900  0.76179900  0.50000000  1.0
  Si  Si4  1  0.76179900  0.26179900  0.50000000  1.0

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