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Gd6C3Cl5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-621024 · Space group: C2/m (#12)

Basic Information

Formula
Gd6C3Cl5
MP-ID
mp-621024
Elements
3
Sites
14
Density
6.2060
g/cm³
Volume
309.52
ų
Cell a
3.6968
Å
Cell b
8.4506
Å
Cell c
10.3276
Å
α Angle
85.64
°
β Angle
79.70
°
γ Angle
77.36
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.71 10.1538 100.0 (0,0,1)
10.74 8.2399 7.1 (0,1,0)
13.58 6.5220 17.9 (0,1,1)
14.10 6.2812 1.3 (0,1,-1)
17.47 5.0769 6.5 (0,0,2)
20.19 4.3985 2.1 (0,1,2)
20.90 4.2500 1.5 (0,1,-2)
21.57 4.1199 3.2 (0,2,0)
23.61 3.7675 3.8 (0,2,-1)
25.04 3.5568 1.3 (1,0,0)
25.04 3.5566 1.3 (1,1,1)
25.11 3.5466 4.9 (1,1,0)
25.11 3.5463 5.0 (1,0,1)
28.11 3.1739 23.6 (0,1,3)
28.42 3.1406 25.0 (0,2,-2)
28.90 3.0893 3.3 (0,1,-3)
29.36 3.0423 28.1 (1,-1,0)
29.36 3.0422 28.1 (1,2,1)
29.55 3.0231 10.4 (1,2,0)
29.55 3.0229 10.3 (1,-1,1)
31.77 2.8166 11.1 (1,-1,-1)
31.77 2.8163 11.1 (1,2,2)
32.30 2.7716 1.1 (1,2,-1)
32.31 2.7711 1.1 (1,-1,2)
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Energy Properties

Formation Energy/atom
-1.59240
eV/atom
Energy/atom
-10.26328
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4969
eV/atom
Volume/atom
22.11
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
42.9333
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.138710
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.214

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8207
J/mol·K
Ω Parameter
0.4125
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.523%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8854
smaller = more stable mixing
VEC
3.929
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.355
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9657
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.426
Family
Gd-rich Multi-Component
Matrix Element
Gd · 0.429

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-621024
Reference Citation

The crystal structure and related material properties of Gd6C3Cl5 were obtained from the Materials Project database (MP-ID: mp-621024, 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_Gd6C3Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69678547
_cell_length_b   8.45061828
_cell_length_c   10.32764130
_cell_angle_alpha   85.64145622
_cell_angle_beta   79.70279477
_cell_angle_gamma   77.36386803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd6C3Cl5
_chemical_formula_sum   'Gd6 C3 Cl5'
_cell_volume   309.52280095
_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  0.57332169  0.07472244  0.78208395  1.0
  Gd  Gd1  1  0.95772991  0.42999062  0.65900855  1.0
  Gd  Gd2  1  0.68408240  0.17955124  0.45523515  1.0
  Gd  Gd3  1  0.04813963  0.56790724  0.33993929  1.0
  Gd  Gd4  1  0.32043629  0.81906209  0.54309798  1.0
  Gd  Gd5  1  0.43152780  0.92301197  0.21618949  1.0
  C  C6  1  0.12601388  0.12364029  0.62711566  1.0
  C  C7  1  0.87873356  0.87433988  0.37119087  1.0
  C  C8  1  0.50314299  0.49874456  0.49943027  1.0
  Cl  Cl9  1  0.74953003  0.74613269  0.75632202  1.0
  Cl  Cl10  1  0.37823338  0.37934281  0.86959118  1.0
  Cl  Cl11  1  0.25430294  0.25182959  0.24174838  1.0
  Cl  Cl12  1  0.62885397  0.61784695  0.12956174  1.0
  Cl  Cl13  1  0.00317152  0.99746463  0.99880147  1.0
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