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LaClO

Elasticity Data ELA

MP-ID: mp-23025 · Space group: P4/nmm (#129)

Basic Information

Formula
LaClO
MP-ID
mp-23025
Elements
3
Sites
6
Density
5.3901
g/cm³
Volume
117.29
ų
Cell a
4.1154
Å
Cell b
4.1154
Å
Cell c
6.9250
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
12.78 6.9250 35.1 (0,0,1)
25.17 3.5378 88.4 (1,0,1)
25.73 3.4625 9.9 (0,0,2)
30.72 2.9101 72.9 (1,1,0)
33.40 2.6828 2.1 (1,1,1)
33.83 2.6495 100.0 (1,0,2)
39.02 2.3084 6.6 (0,0,3)
40.49 2.2278 27.3 (1,1,2)
44.01 2.0577 38.6 (2,0,0)
45.03 2.0133 3.6 (1,0,3)
46.01 1.9725 5.9 (2,0,1)
50.46 1.8085 23.0 (1,1,3)
51.37 1.7787 27.0 (2,1,1)
51.67 1.7689 6.4 (2,0,2)
52.88 1.7313 1.2 (0,0,4)
56.64 1.6252 43.2 (2,1,2)
57.78 1.5958 17.9 (1,0,4)
60.25 1.5360 8.2 (2,0,3)
62.42 1.4879 6.1 (1,1,4)
63.99 1.4550 11.9 (2,2,0)
64.78 1.4391 2.3 (2,1,3)
65.56 1.4239 1.9 (2,2,1)
67.64 1.3850 2.4 (0,0,5)
69.90 1.3457 5.4 (3,0,1)
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Energy Properties

Formation Energy/atom
-3.39991
eV/atom
Energy/atom
-7.31075
eV/atom
Energy above Hull
0.0277
eV/atom
Uncorrected Energy
-17.4535
eV/atom
Volume/atom
19.55
ų
c/a Ratio
1.6827

Electronic Properties

Metallic
Non-metal
Band Gap
4.069
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
67.468
GPa
GVRH
33.920
GPa
Young's Modulus E
87.154
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.989
Vickers Hardness Est.
4.030
GPa
Ductility
Brittle
Anisotropy
0.514
Lame λ
44.855
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5140
Homogeneous Poisson ν
0.2850
Debye Temperature
343.2
K
Sound Velocity
2,796.7
m/s
Homogeneity
0.2850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23025
Reference Citation

The crystal structure and related material properties of LaClO were obtained from the Materials Project database (MP-ID: mp-23025, 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_LaClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11542769
_cell_length_b   4.11542769
_cell_length_c   6.92503718
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaClO
_chemical_formula_sum   'La2 Cl2 O2'
_cell_volume   117.28758933
_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
  La  La0  1  0.75000000  0.75000000  0.82539496  1.0
  La  La1  1  0.25000000  0.25000000  0.17460504  1.0
  Cl  Cl2  1  0.25000000  0.25000000  0.63088519  1.0
  Cl  Cl3  1  0.75000000  0.75000000  0.36911481  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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