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Sr2GdRuO6

Elasticity Data ELA

MP-ID: mp-16796 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2GdRuO6
MP-ID
mp-16796
Elements
4
Sites
20
Density
6.3260
g/cm³
Volume
278.01
ų
Cell a
5.7837
Å
Cell b
5.8566
Å
Cell c
8.2078
Å
α Angle
90.00
°
β Angle
90.46
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
18.61 4.7674 3.0 (0,1,-1)
18.61 4.7673 3.0 (0,1,1)
18.70 4.7456 1.2 (1,0,-1)
18.84 4.7099 4.6 (1,0,1)
21.59 4.1152 19.6 (1,-1,0)
21.59 4.1152 19.6 (1,1,0)
21.66 4.1038 17.3 (0,0,2)
24.14 3.6871 2.0 (1,1,-1)
24.14 3.6871 2.0 (1,-1,-1)
24.25 3.6703 2.0 (1,-1,1)
24.25 3.6703 2.0 (1,1,1)
30.53 2.9283 91.3 (0,2,0)
30.68 2.9142 94.8 (1,1,-2)
30.68 2.9141 94.8 (1,-1,-2)
30.86 2.8976 93.8 (1,-1,2)
30.86 2.8976 93.8 (1,1,2)
30.92 2.8918 91.2 (2,0,0)
32.46 2.7580 2.3 (0,2,-1)
32.46 2.7580 2.3 (0,2,1)
36.04 2.4921 2.2 (1,2,-1)
36.04 2.4921 2.2 (1,-2,-1)
36.24 2.4787 1.2 (0,1,-3)
36.24 2.4787 1.2 (0,1,3)
36.26 2.4776 4.4 (2,1,-1)
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Energy Properties

Formation Energy/atom
-2.82829
eV/atom
Energy/atom
-8.47061
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.0584
eV/atom
Volume/atom
13.90
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.254
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.071940
μB/ų

Elastic Properties

KVRH
132.861
GPa
GVRH
64.717
GPa
Young's Modulus E
167.031
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.053
Vickers Hardness Est.
6.885
GPa
Ductility
Brittle
Anisotropy
0.376
Lame λ
89.716
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3760
Homogeneous Poisson ν
0.2900
Debye Temperature
561.1
K
Sound Velocity
3,568.4
m/s
Homogeneity
0.2900

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-16796
Reference Citation

The crystal structure and related material properties of Sr2GdRuO6 were obtained from the Materials Project database (MP-ID: mp-16796, 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_Sr2GdRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78367797
_cell_length_b   5.85659814
_cell_length_c   8.20781955
_cell_angle_alpha   90.00031109
_cell_angle_beta   90.45928122
_cell_angle_gamma   90.00000075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GdRuO6
_chemical_formula_sum   'Sr4 Gd2 Ru2 O12'
_cell_volume   278.01189347
_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
  Sr  Sr0  1  0.50963639  0.53904121  0.24930501  1.0
  Sr  Sr1  1  0.99036423  0.03904123  0.25069854  1.0
  Sr  Sr2  1  0.00963577  0.96095877  0.74930146  1.0
  Sr  Sr3  1  0.49036361  0.46095879  0.75069499  1.0
  Gd  Gd4  1  0.50000000  0.00000000  0.50000000  1.0
  Gd  Gd5  1  -0.00000000  0.50000000  -0.00000000  1.0
  Ru  Ru6  1  0.50000000  0.00000000  -0.00000000  1.0
  Ru  Ru7  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.92198002  0.52117545  0.73091199  1.0
  O  O9  1  0.57802092  0.02117547  0.76908735  1.0
  O  O10  1  0.07801998  0.47882455  0.26908801  1.0
  O  O11  1  0.42197908  0.97882453  0.23091265  1.0
  O  O12  1  0.80774399  0.76984379  0.45682354  1.0
  O  O13  1  0.69225533  0.26984415  0.04317774  1.0
  O  O14  1  0.19225601  0.23015621  0.54317646  1.0
  O  O15  1  0.30774467  0.73015585  0.95682226  1.0
  O  O16  1  0.23150323  0.19576083  0.95974561  1.0
  O  O17  1  0.26849669  0.69576111  0.54025315  1.0
  O  O18  1  0.76849677  0.80423917  0.04025439  1.0
  O  O19  1  0.73150331  0.30423889  0.45974685  1.0
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