Navigation

HEAS Data Platform · Materials Science Database

UCl3

Elasticity Data ELA

MP-ID: mp-23208 · Space group: P6_3/m (#176)

Basic Information

Formula
UCl3
MP-ID
mp-23208
Elements
2
Sites
8
Density
5.4526
g/cm³
Volume
209.76
ų
Cell a
7.5278
Å
Cell b
7.5203
Å
Cell c
4.2861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.18
°
Space Group
P6_3/m
Point Group
6/m
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
13.58 6.5218 100.0 (1,-1,0,0)
13.61 6.5077 99.9 (1,0,-1,0)
13.62 6.5012 98.2 (0,1,-1,0)
23.64 3.7639 62.8 (2,-1,-1,0)
23.66 3.7601 61.8 (1,-2,1,0)
23.71 3.7520 62.3 (1,1,-2,0)
24.86 3.5819 90.1 (1,-1,0,1)
24.87 3.5795 90.4 (1,0,-1,1)
24.88 3.5784 90.6 (0,1,-1,1)
27.35 3.2609 18.1 (2,-2,0,0)
27.41 3.2538 17.8 (2,0,-2,0)
27.44 3.2506 18.9 (0,2,-2,0)
31.64 2.8282 10.6 (2,-1,-1,1)
31.65 2.8266 10.2 (1,-2,1,1)
31.69 2.8231 10.3 (1,1,-2,1)
34.56 2.5952 84.0 (2,-2,0,1)
34.61 2.5916 83.8 (2,0,-2,1)
34.63 2.5900 83.5 (0,2,-2,1)
36.45 2.4649 14.3 (3,-2,-1,0)
36.53 2.4598 13.8 (1,-3,2,0)
36.57 2.4571 14.4 (2,1,-3,0)
41.54 2.1739 32.1 (3,-3,0,0)
41.63 2.1692 32.5 (3,0,-3,0)
41.68 2.1671 32.2 (0,3,-3,0)
Get direct link

Energy Properties

Formation Energy/atom
-2.16820
eV/atom
Energy/atom
-6.37745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.8104
eV/atom
Volume/atom
26.22
ų
c/a Ratio
0.5694

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.028600
μB/ų

Elastic Properties

KVRH
31.673
GPa
GVRH
16.753
GPa
Young's Modulus E
42.726
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.891
Vickers Hardness Est.
1.937
GPa
Ductility
Brittle
Anisotropy
0.994
Lame λ
20.504
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9940
Homogeneous Poisson ν
0.2750
Homogeneity
0.2750

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23208
Reference Citation

The crystal structure and related material properties of UCl3 were obtained from the Materials Project database (MP-ID: mp-23208, 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_UCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52779056
_cell_length_b   7.52028310
_cell_length_c   4.28613031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.17630267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCl3
_chemical_formula_sum   'U2 Cl6'
_cell_volume   209.76036605
_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
  U  U0  1  0.66666083  0.32965689  0.75000000  1.0
  U  U1  1  0.33401601  0.66367208  0.25000000  1.0
  Cl  Cl2  1  0.60998780  0.69811018  0.75000000  1.0
  Cl  Cl3  1  0.91501645  0.61292566  0.25000000  1.0
  Cl  Cl4  1  0.38866206  0.30579598  0.25000000  1.0
  Cl  Cl5  1  0.08377449  0.38772370  0.75000000  1.0
  Cl  Cl6  1  0.30513042  0.91386371  0.75000000  1.0
  Cl  Cl7  1  0.69675193  0.08825181  0.25000000  1.0
Get direct link