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HEAS Data Platform · Materials Science Database

U(ClO)2

Elasticity Data ELA

MP-ID: mp-23013 · Space group: Pnma (#62)

Basic Information

Formula
U(ClO)2
MP-ID
mp-23013
Elements
3
Sites
20
Density
5.3252
g/cm³
Volume
425.25
ų
Cell a
5.7634
Å
Cell b
8.4441
Å
Cell c
8.7380
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
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
14.59 6.0721 30.9 (0,1,1)
18.44 4.8111 100.0 (1,0,1)
20.33 4.3690 19.8 (0,0,2)
21.04 4.2220 37.4 (0,2,0)
21.25 4.1802 22.9 (1,1,1)
25.59 3.4817 17.5 (1,0,2)
27.71 3.2188 44.2 (1,1,2)
28.12 3.1734 49.3 (1,2,1)
29.42 3.0361 15.6 (0,2,2)
31.03 2.8817 1.8 (2,0,0)
32.52 2.7535 18.0 (0,1,3)
32.72 2.7367 5.9 (2,0,1)
32.84 2.7273 10.1 (2,1,0)
33.45 2.6791 13.0 (0,3,1)
34.45 2.6034 5.4 (2,1,1)
36.15 2.4845 2.9 (1,1,3)
37.00 2.4295 17.0 (1,3,1)
37.38 2.4056 3.3 (2,0,2)
37.80 2.3802 10.7 (2,2,0)
38.93 2.3135 10.3 (2,1,2)
39.23 2.2965 1.1 (2,2,1)
40.76 2.2136 2.3 (1,2,3)
41.24 2.1889 23.0 (1,3,2)
41.33 2.1845 1.6 (0,0,4)
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Energy Properties

Formation Energy/atom
-2.64460
eV/atom
Energy/atom
-7.62148
eV/atom
Energy above Hull
0.2267
eV/atom
Uncorrected Energy
-23.4186
eV/atom
Volume/atom
21.26
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.715
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
24.898
GPa
GVRH
15.100
GPa
Young's Modulus E
37.682
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.649
Vickers Hardness Est.
2.453
GPa
Ductility
Ductile
Anisotropy
1.710
Lame λ
14.831
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7100
Homogeneous Poisson ν
0.2480
Homogeneity
0.2480

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23013
Reference Citation

The crystal structure and related material properties of U(ClO)2 were obtained from the Materials Project database (MP-ID: mp-23013, 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_U(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76341914
_cell_length_b   8.44405204
_cell_length_c   8.73800116
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(ClO)2
_chemical_formula_sum   'U4 Cl8 O8'
_cell_volume   425.24890465
_cell_formula_units_Z   4
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
  U  U0  1  0.56980737  0.25000000  0.43023610  1.0
  U  U1  1  0.93019263  0.75000000  0.93023610  1.0
  U  U2  1  0.43019263  0.75000000  0.56976390  1.0
  U  U3  1  0.06980737  0.25000000  0.06976390  1.0
  Cl  Cl4  1  0.81340484  0.44170777  0.87716924  1.0
  Cl  Cl5  1  0.81340484  0.05829223  0.87716924  1.0
  Cl  Cl6  1  0.68659516  0.94170777  0.37716924  1.0
  Cl  Cl7  1  0.31340484  0.05829223  0.62283076  1.0
  Cl  Cl8  1  0.18659516  0.55829223  0.12283076  1.0
  Cl  Cl9  1  0.18659516  0.94170777  0.12283076  1.0
  Cl  Cl10  1  0.31340484  0.44170777  0.62283076  1.0
  Cl  Cl11  1  0.68659516  0.55829223  0.37716924  1.0
  O  O12  1  0.19688076  0.75000000  0.43932629  1.0
  O  O13  1  0.33683132  0.25000000  0.28630049  1.0
  O  O14  1  0.83683132  0.25000000  0.21369951  1.0
  O  O15  1  0.69688076  0.75000000  0.06067371  1.0
  O  O16  1  0.80311924  0.25000000  0.56067371  1.0
  O  O17  1  0.16316868  0.75000000  0.78630049  1.0
  O  O18  1  0.66316868  0.75000000  0.71369951  1.0
  O  O19  1  0.30311924  0.25000000  0.93932629  1.0
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