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GdOF

Elasticity Data ELA

MP-ID: mp-753721 · Space group: R-3m (#166)

Basic Information

Formula
GdOF
MP-ID
mp-753721
Elements
3
Sites
6
Density
7.7046
g/cm³
Volume
82.87
ų
Cell a
3.8607
Å
Cell b
6.7957
Å
Cell c
3.8607
Å
α Angle
106.50
°
β Angle
60.00
°
γ Angle
106.50
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
13.79 6.4197 4.8 (0,1,0)
27.79 3.2099 46.0 (0,2,0)
28.25 3.1585 100.0 (1,0,1)
28.25 3.1585 50.0 (0,1,-1)
32.61 2.7463 18.8 (1,-2,1)
32.61 2.7463 18.8 (1,1,0)
32.61 2.7463 18.8 (0,1,1)
35.56 2.5250 5.3 (1,1,1)
42.23 2.1399 4.0 (0,3,0)
42.55 2.1245 2.7 (1,-3,1)
42.55 2.1245 2.7 (1,2,0)
42.55 2.1245 2.7 (0,2,1)
46.48 1.9537 48.8 (1,2,1)
47.08 1.9304 18.4 (2,-1,1)
47.08 1.9304 18.4 (1,-1,2)
47.08 1.9304 18.4 (1,0,-1)
55.03 1.6689 6.1 (1,-4,1)
55.03 1.6689 6.1 (1,3,0)
55.03 1.6689 6.1 (0,3,1)
55.55 1.6543 13.5 (2,-3,1)
55.55 1.6543 20.2 (1,-3,2)
55.55 1.6543 6.7 (1,-2,-1)
55.81 1.6471 7.5 (2,-2,2)
55.81 1.6471 7.5 (2,0,0)
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Energy Properties

Formation Energy/atom
-4.18428
eV/atom
Energy/atom
-11.16383
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6157
eV/atom
Volume/atom
13.81
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.359
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
13.9990
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.168930
μB/ų

Elastic Properties

KVRH
126.672
GPa
GVRH
53.616
GPa
Young's Modulus E
140.960
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.363
Vickers Hardness Est.
4.513
GPa
Ductility
Brittle
Anisotropy
0.689
Lame λ
90.928
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6890
Homogeneous Poisson ν
0.3150
Debye Temperature
391.6
K
Sound Velocity
2,952.1
m/s
Homogeneity
0.3150

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753721
Reference Citation

The crystal structure and related material properties of GdOF were obtained from the Materials Project database (MP-ID: mp-753721, 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_GdOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86074177
_cell_length_b   6.79569204
_cell_length_c   3.86074058
_cell_angle_alpha   106.50255961
_cell_angle_beta   59.99998119
_cell_angle_gamma   106.50255511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdOF
_chemical_formula_sum   'Gd2 O2 F2'
_cell_volume   82.86840126
_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  0.24153413  0.72460039  0.24153413  1.0
  Gd  Gd1  1  0.75846587  0.27539961  0.75846587  1.0
  O  O2  1  0.12183246  0.36549539  0.12183246  1.0
  O  O3  1  0.87816754  0.63450461  0.87816754  1.0
  F  F4  1  0.36994957  0.10984972  0.36994957  1.0
  F  F5  1  0.63005043  0.89015028  0.63005043  1.0
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