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GdClO

Elasticity Data ELA

MP-ID: mp-23050 · Space group: P4/nmm (#129)

Basic Information

Formula
GdClO
MP-ID
mp-23050
Elements
3
Sites
6
Density
6.6366
g/cm³
Volume
104.44
ų
Cell a
3.9428
Å
Cell b
3.9428
Å
Cell c
6.7180
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.18 6.7180 40.7 (0,0,1)
26.21 3.4005 93.3 (1,0,1)
26.54 3.3590 9.0 (0,0,2)
32.10 2.7880 70.5 (1,1,0)
34.84 2.5751 3.9 (1,1,1)
35.10 2.5569 100.0 (1,0,2)
40.27 2.2393 7.9 (0,0,3)
42.12 2.1453 23.2 (1,1,2)
46.04 1.9714 35.6 (2,0,0)
46.65 1.9472 2.0 (1,0,3)
48.10 1.8917 6.5 (2,0,1)
52.41 1.7459 24.3 (1,1,3)
53.75 1.7055 27.8 (2,1,1)
53.93 1.7002 5.7 (2,0,2)
54.65 1.6795 1.7 (0,0,4)
59.18 1.5613 42.4 (2,1,2)
59.86 1.5452 16.6 (1,0,4)
62.80 1.4797 9.4 (2,0,3)
64.81 1.4386 6.9 (1,1,4)
67.15 1.3940 11.0 (2,2,0)
67.62 1.3854 1.3 (2,1,3)
68.78 1.3649 2.1 (2,2,1)
70.03 1.3436 2.0 (0,0,5)
73.41 1.2898 5.6 (3,0,1)
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Energy Properties

Formation Energy/atom
-3.27364
eV/atom
Energy/atom
-10.23118
eV/atom
Energy above Hull
0.0909
eV/atom
Uncorrected Energy
-21.8547
eV/atom
Volume/atom
17.41
ų
c/a Ratio
1.7039

Electronic Properties

Metallic
Non-metal
Band Gap
3.036
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
0.134050
μB/ų

Elastic Properties

KVRH
70.235
GPa
GVRH
31.328
GPa
Young's Modulus E
81.819
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.242
Vickers Hardness Est.
2.833
GPa
Ductility
Brittle
Anisotropy
1.605
Lame λ
49.350
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
1.6050
Homogeneous Poisson ν
0.3060
Debye Temperature
306.5
K
Sound Velocity
2,428.6
m/s
Homogeneity
0.3060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23050
Reference Citation

The crystal structure and related material properties of GdClO were obtained from the Materials Project database (MP-ID: mp-23050, 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_GdClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94284455
_cell_length_b   3.94284455
_cell_length_c   6.71801687
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdClO
_chemical_formula_sum   'Gd2 Cl2 O2'
_cell_volume   104.43844575
_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  0.75000000  0.75000000  0.82878042  1.0
  Gd  Gd1  1  0.25000000  0.25000000  0.17121958  1.0
  Cl  Cl2  1  0.25000000  0.25000000  0.62873015  1.0
  Cl  Cl3  1  0.75000000  0.75000000  0.37126985  1.0
  O  O4  1  0.75000000  0.25000000  0.00000000  1.0
  O  O5  1  0.25000000  0.75000000  0.00000000  1.0
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