Navigation

HEAS Data Platform · Materials Science Database

UF5

Elasticity Data ELA

MP-ID: mp-1852 · Space group: I4/m (#87)

Basic Information

Formula
UF5
MP-ID
mp-1852
Elements
2
Sites
6
Density
5.9983
g/cm³
Volume
92.19
ų
Cell a
4.4779
Å
Cell b
5.0589
Å
Cell c
5.0606
Å
α Angle
78.75
°
β Angle
63.74
°
γ Angle
63.73
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
19.56 4.5383 85.9 (0,0,1)
19.57 4.5365 85.9 (0,1,0)
24.23 3.6727 100.0 (1,1,0)
24.24 3.6717 100.0 (1,1,1)
27.79 3.2098 33.3 (0,1,-1)
27.82 3.2071 33.3 (0,1,1)
37.20 2.4169 11.2 (1,1,-1)
37.21 2.4163 35.4 (1,2,0)
37.22 2.4160 35.4 (1,0,-1)
37.22 2.4154 11.2 (1,2,1)
39.72 2.2692 15.6 (0,0,2)
39.74 2.2683 15.5 (0,2,0)
40.28 2.2390 27.7 (2,1,1)
44.64 2.0301 10.2 (0,1,-2)
44.65 2.0296 20.2 (0,2,-1)
44.67 2.0288 20.1 (0,1,2)
44.68 2.0283 10.1 (0,2,1)
45.16 2.0079 20.6 (2,1,0)
45.16 2.0078 20.6 (2,2,1)
47.07 1.9307 16.1 (1,2,-1)
47.10 1.9294 16.1 (1,2,2)
49.65 1.8364 14.3 (2,2,0)
49.66 1.8358 14.3 (2,2,2)
55.55 1.6544 10.5 (1,1,-2)
Get direct link

Energy Properties

Formation Energy/atom
-3.87709
eV/atom
Energy/atom
-7.35447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7046
eV/atom
Volume/atom
15.37
ų
c/a Ratio
1.1301

Electronic Properties

Metallic
Non-metal
Band Gap
0.746
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010850
μB/ų

Elastic Properties

KVRH
14.284
GPa
GVRH
11.448
GPa
Young's Modulus E
27.103
GPa
Poisson Ratio ν
0.184
Pugh Ratio K/G
1.248
Vickers Hardness Est.
3.426
GPa
Ductility
Ductile
Anisotropy
13.662
Lame λ
6.652
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.833
Element Family
Metalloid-Nonmetal
Solute Fraction
0.167
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
13.6620
Homogeneous Poisson ν
0.1840
Homogeneity
0.1840

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1852
Reference Citation

The crystal structure and related material properties of UF5 were obtained from the Materials Project database (MP-ID: mp-1852, 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_UF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47794157
_cell_length_b   5.05893112
_cell_length_c   5.06057574
_cell_angle_alpha   78.74749671
_cell_angle_beta   63.74071693
_cell_angle_gamma   63.73152627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UF5
_chemical_formula_sum   'U1 F5'
_cell_volume   92.19233694
_cell_formula_units_Z   1
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  0.00000000  0.00000000  -0.00000000  1.0
  F  F1  1  0.70636968  0.17979516  0.40746548  1.0
  F  F2  1  0.50000000  0.00000000  -0.00000000  1.0
  F  F3  1  0.29363032  0.82020484  0.59253452  1.0
  F  F4  1  0.88634435  0.40734431  0.81996798  1.0
  F  F5  1  0.11365565  0.59265569  0.18003202  1.0
Get direct link