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GdClO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079326 · Space group: P2_1/m (#11)

Basic Information

Formula
GdClO2
MP-ID
mp-1079326
Elements
3
Sites
8
Density
5.2937
g/cm³
Volume
140.97
ų
Cell a
3.6522
Å
Cell b
6.3329
Å
Cell c
6.5174
Å
α Angle
69.26
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
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
14.53 6.0950 78.2 (0,0,1)
14.96 5.9225 49.9 (0,1,0)
16.78 5.2846 81.8 (0,1,1)
24.38 3.6503 87.3 (0,1,-1)
27.78 3.2118 57.3 (0,1,2)
28.47 3.1355 24.5 (0,2,1)
28.49 3.1328 73.0 (1,0,1)
28.72 3.1086 57.1 (1,1,0)
29.74 3.0045 100.0 (1,1,1)
30.18 2.9612 34.7 (0,2,0)
33.93 2.6423 11.6 (0,2,2)
34.75 2.5818 18.9 (1,1,-1)
37.28 2.4118 11.3 (1,1,2)
37.68 2.3876 6.9 (0,1,-2)
38.20 2.3557 8.5 (0,2,-1)
38.47 2.3399 54.9 (1,0,2)
39.16 2.3002 40.0 (1,2,0)
41.57 2.1723 12.2 (0,1,3)
42.21 2.1408 46.4 (1,2,2)
44.24 2.0473 9.1 (0,2,3)
44.60 2.0317 27.7 (0,0,3)
45.01 2.0140 10.2 (0,3,2)
45.38 1.9984 24.5 (1,1,-2)
45.84 1.9796 44.1 (1,2,-1)
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Energy Properties

Formation Energy/atom
-2.12276
eV/atom
Energy/atom
-8.57790
eV/atom
Energy above Hull
0.4973
eV/atom
Uncorrected Energy
-8.2344
eV/atom
Volume/atom
17.62
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
10.0005
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.070940
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9365
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079326
Reference Citation

The crystal structure and related material properties of GdClO2 were obtained from the Materials Project database (MP-ID: mp-1079326, 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_GdClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65220500
_cell_length_b   6.33287500
_cell_length_c   6.51738319
_cell_angle_alpha   69.25924519
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdClO2
_chemical_formula_sum   'Gd2 Cl2 O4'
_cell_volume   140.97115932
_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  0.25000000  0.68662900  0.15775400  1.0
  Gd  Gd1  1  0.75000000  0.31337100  0.84224600  1.0
  Cl  Cl2  1  0.75000000  0.74246100  0.46891200  1.0
  Cl  Cl3  1  0.25000000  0.25753900  0.53108800  1.0
  O  O4  1  0.75000000  0.92218600  0.94308000  1.0
  O  O5  1  0.25000000  0.07781400  0.05692000  1.0
  O  O6  1  0.75000000  0.44555900  0.12934000  1.0
  O  O7  1  0.25000000  0.55444100  0.87066000  1.0
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