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GdRu2

Traditional Materials TRA

MP-ID: mp-646926 · Space group: Fd-3m (#227)

Basic Information

Formula
GdRu2
MP-ID
mp-646926
Elements
2
Sites
6
Density
11.1125
g/cm³
Volume
107.41
ų
Cell a
5.3404
Å
Cell b
5.3418
Å
Cell c
5.3273
Å
α Angle
59.96
°
β Angle
60.00
°
γ Angle
59.97
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
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
33.55 2.6709 83.3 (1,2,1)
33.56 2.6702 83.2 (2,1,1)
33.57 2.6695 83.2 (1,-1,0)
33.61 2.6668 82.9 (1,0,-1)
33.62 2.6659 82.8 (0,1,-1)
33.65 2.6636 82.7 (1,1,2)
39.56 2.2782 100.0 (2,2,1)
39.58 2.2772 99.9 (2,1,0)
39.58 2.2771 99.8 (1,2,0)
39.58 2.2768 99.8 (0,2,1)
39.60 2.2759 99.8 (2,0,1)
39.61 2.2756 99.7 (1,-1,-1)
39.62 2.2748 99.6 (1,2,2)
39.63 2.2745 99.4 (1,-1,1)
39.63 2.2743 99.6 (1,1,-1)
39.64 2.2738 99.3 (2,1,2)
39.67 2.2722 99.3 (0,1,2)
39.69 2.2711 99.2 (1,0,2)
41.42 2.1799 82.2 (2,0,0)
41.42 2.1798 82.3 (0,2,0)
41.44 2.1790 82.2 (2,2,2)
41.53 2.1744 81.5 (0,0,2)
48.19 1.8882 3.1 (2,2,0)
48.25 1.8861 3.1 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.21818
eV/atom
Energy/atom
-31.63354
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6335
eV/atom
Volume/atom
17.90
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
0.7637
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007110
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Ru · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-646926
Reference Citation

The crystal structure and related material properties of GdRu2 were obtained from the Materials Project database (MP-ID: mp-646926, 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_GdRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34037241
_cell_length_b   5.34181515
_cell_length_c   5.32726554
_cell_angle_alpha   59.96491309
_cell_angle_beta   59.99700157
_cell_angle_gamma   59.97275408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdRu2
_chemical_formula_sum   'Gd2 Ru4'
_cell_volume   107.40763684
_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  0.12503058  0.12493722  0.12508294  1.0
  Gd  Gd1  1  0.87491885  0.87506493  0.87495342  1.0
  Ru  Ru2  1  0.49999922  0.50004306  0.99991837  1.0
  Ru  Ru3  1  0.49997167  0.99998382  0.50003276  1.0
  Ru  Ru4  1  0.49997193  0.50001305  0.50003211  1.0
  Ru  Ru5  1  0.00010674  0.49995892  0.49997739  1.0
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