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CsGdO2

Elasticity Data ELA

MP-ID: mp-755651 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsGdO2
MP-ID
mp-755651
Elements
3
Sites
8
Density
6.9935
g/cm³
Volume
152.99
ų
Cell a
3.5911
Å
Cell b
3.5910
Å
Cell c
13.6986
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
12.93 6.8493 12.8 (0,0,0,2)
26.02 3.4247 100.0 (0,0,0,4)
28.71 3.1099 5.7 (1,0,-1,0)
28.71 3.1099 5.7 (0,1,-1,0)
28.71 3.1099 5.7 (1,-1,0,0)
29.45 3.0328 9.7 (0,1,-1,1)
29.45 3.0328 9.7 (1,-1,0,-1)
29.45 3.0328 9.7 (1,0,-1,-1)
29.45 3.0328 9.7 (1,0,-1,1)
29.45 3.0328 9.7 (0,1,-1,-1)
29.45 3.0327 9.7 (1,-1,0,1)
31.60 2.8317 37.9 (0,1,-1,2)
31.60 2.8317 37.9 (1,-1,0,-2)
31.60 2.8317 37.9 (1,0,-1,-2)
31.60 2.8317 37.9 (1,0,-1,2)
31.60 2.8317 37.9 (0,1,-1,-2)
31.60 2.8317 37.9 (1,-1,0,2)
34.91 2.5704 13.0 (1,-1,0,-3)
34.91 2.5704 13.0 (0,1,-1,3)
34.91 2.5704 13.0 (1,0,-1,-3)
34.91 2.5704 13.0 (1,0,-1,3)
34.91 2.5704 13.0 (0,1,-1,-3)
34.91 2.5704 13.0 (1,-1,0,3)
39.13 2.3023 4.6 (1,-1,0,-4)
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Energy Properties

Formation Energy/atom
-2.91122
eV/atom
Energy/atom
-9.13123
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9361
eV/atom
Volume/atom
19.12
ų
c/a Ratio
3.8147

Electronic Properties

Metallic
Non-metal
Band Gap
2.489
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.091510
μB/ų

Elastic Properties

KVRH
76.461
GPa
GVRH
37.118
GPa
Young's Modulus E
95.845
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.060
Vickers Hardness Est.
4.113
GPa
Ductility
Brittle
Anisotropy
1.538
Lame λ
51.716
GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5380
Homogeneous Poisson ν
0.2910
Debye Temperature
363.4
K
Sound Velocity
2,570.4
m/s
Homogeneity
0.2910

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755651
Reference Citation

The crystal structure and related material properties of CsGdO2 were obtained from the Materials Project database (MP-ID: mp-755651, 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_CsGdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59104792
_cell_length_b   3.59104386
_cell_length_c   13.69860018
_cell_angle_alpha   89.99815902
_cell_angle_beta   90.00104650
_cell_angle_gamma   119.99987765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsGdO2
_chemical_formula_sum   'Cs2 Gd2 O4'
_cell_volume   152.98514676
_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
  Cs  Cs0  1  0.33327551  0.66661973  0.74999109  1.0
  Cs  Cs1  1  0.66673284  0.33329925  0.25000698  1.0
  Gd  Gd2  1  0.99999338  0.99994073  0.00000288  1.0
  Gd  Gd3  1  1.00000118  0.00008985  0.49999785  1.0
  O  O4  1  0.33333959  0.66678271  0.41658508  1.0
  O  O5  1  0.33333859  0.66658203  0.08342171  1.0
  O  O6  1  0.66666692  0.33342110  0.58341192  1.0
  O  O7  1  0.66665299  0.33326460  0.91658549  1.0
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