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Gd(CrSi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-610787 · Space group: I4/mmm (#139)

Basic Information

Formula
Gd(CrSi)2
MP-ID
mp-610787
Elements
3
Sites
5
Density
6.5653
g/cm³
Volume
80.28
ų
Cell a
3.8533
Å
Cell b
3.8778
Å
Cell c
6.0258
Å
α Angle
108.48
°
β Angle
108.86
°
γ Angle
90.02
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.50 5.3729 23.8 (0,0,1)
24.36 3.6538 50.9 (0,1,0)
24.45 3.6413 46.1 (0,1,-1)
24.51 3.6318 48.6 (1,0,-1)
24.57 3.6225 45.7 (1,0,0)
32.76 2.7337 20.2 (1,-1,0)
32.77 2.7329 20.2 (1,1,-1)
33.35 2.6864 76.7 (0,0,2)
33.98 2.6382 57.2 (0,1,1)
34.11 2.6288 58.9 (1,0,-2)
34.17 2.6242 61.1 (0,1,-2)
34.25 2.6182 61.2 (1,0,1)
36.79 2.4430 100.0 (1,-1,-1)
36.89 2.4368 98.3 (1,1,0)
36.92 2.4350 97.7 (1,1,-2)
36.99 2.4300 96.3 (1,-1,1)
46.86 1.9389 68.4 (0,2,-1)
47.17 1.9266 67.0 (2,0,-1)
48.31 1.8840 27.6 (0,1,2)
48.41 1.8802 26.1 (1,0,-3)
48.54 1.8755 25.5 (0,1,-3)
48.59 1.8737 24.8 (1,0,2)
49.92 1.8269 2.1 (0,2,0)
50.10 1.8207 1.8 (0,2,-2)
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Energy Properties

Formation Energy/atom
-0.38075
eV/atom
Energy/atom
-9.22732
eV/atom
Energy above Hull
0.1214
eV/atom
Uncorrected Energy
-9.2557
eV/atom
Volume/atom
16.06
ų
c/a Ratio
1.5638

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0568
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.100360
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4325
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.552%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2556
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.797
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.552
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-610787
Reference Citation

The crystal structure and related material properties of Gd(CrSi)2 were obtained from the Materials Project database (MP-ID: mp-610787, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Gd(CrSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85327719
_cell_length_b   3.87780913
_cell_length_c   6.02575056
_cell_angle_alpha   108.47550509
_cell_angle_beta   108.85785011
_cell_angle_gamma   90.01814781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(CrSi)2
_chemical_formula_sum   'Gd1 Cr2 Si2'
_cell_volume   80.28265740
_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  0.99882300  0.00573000  0.99953200  1.0
  Cr  Cr1  1  0.25379400  0.76092400  0.50034100  1.0
  Cr  Cr2  1  0.74723400  0.25091200  0.49818000  1.0
  Si  Si3  1  0.61804700  0.61972200  0.23178400  1.0
  Si  Si4  1  0.38220800  0.39215000  0.76668100  1.0
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