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U2Se3

Elasticity Data ELA

MP-ID: mp-600216 · Space group: Pnma (#62)

Basic Information

Formula
U2Se3
MP-ID
mp-600216
Elements
2
Sites
20
Density
9.2057
g/cm³
Volume
514.40
ų
Cell a
4.0670
Å
Cell b
11.1361
Å
Cell c
11.3580
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
Yes
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
15.60 5.6790 4.4 (0,0,2)
15.92 5.5681 6.4 (0,2,0)
22.36 3.9759 100.0 (0,2,2)
23.28 3.8202 51.5 (1,1,0)
24.59 3.6209 30.4 (1,1,1)
24.84 3.5845 55.7 (0,1,3)
25.24 3.5284 44.0 (0,3,1)
26.97 3.3065 39.9 (1,0,2)
28.15 3.1698 12.9 (1,1,2)
28.29 3.1550 71.1 (1,2,1)
28.51 3.1308 10.3 (0,2,3)
28.73 3.1072 2.3 (0,3,2)
31.47 2.8430 57.8 (1,2,2)
31.51 2.8395 21.6 (0,0,4)
32.15 2.7840 9.6 (0,4,0)
32.54 2.7515 16.6 (0,1,4)
32.66 2.7417 43.0 (1,3,0)
33.13 2.7040 8.3 (0,4,1)
33.32 2.6891 47.6 (1,1,3)
33.63 2.6652 88.4 (1,3,1)
35.49 2.5296 28.3 (0,2,4)
35.92 2.4998 35.1 (0,4,2)
36.21 2.4809 57.2 (1,2,3)
36.39 2.4690 3.4 (1,3,2)
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Energy Properties

Formation Energy/atom
-1.45953
eV/atom
Energy/atom
-8.07364
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.1375
eV/atom
Volume/atom
25.72
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.2475
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.014090
μB/ų

Elastic Properties

KVRH
68.880
GPa
GVRH
35.780
GPa
Young's Modulus E
91.497
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.925
Vickers Hardness Est.
4.535
GPa
Ductility
Brittle
Anisotropy
1.016
Lame λ
45.027
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0160
Homogeneous Poisson ν
0.2790
Homogeneity
0.2790

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-600216
Reference Citation

The crystal structure and related material properties of U2Se3 were obtained from the Materials Project database (MP-ID: mp-600216, 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_U2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06697057
_cell_length_b   11.13612023
_cell_length_c   11.35795594
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Se3
_chemical_formula_sum   'U8 Se12'
_cell_volume   514.40492796
_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  0.75000000  0.81500471  0.48690164  1.0
  U  U1  1  0.75000000  0.49540623  0.30847449  1.0
  U  U2  1  0.25000000  0.99540623  0.19152551  1.0
  U  U3  1  0.75000000  0.00459377  0.80847449  1.0
  U  U4  1  0.25000000  0.31500471  0.01309836  1.0
  U  U5  1  0.75000000  0.68499529  0.98690164  1.0
  U  U6  1  0.25000000  0.50459377  0.69152551  1.0
  U  U7  1  0.25000000  0.18499529  0.51309836  1.0
  Se  Se8  1  0.25000000  0.55540543  0.11959361  1.0
  Se  Se9  1  0.75000000  0.37080542  0.54736108  1.0
  Se  Se10  1  0.25000000  0.62919458  0.45263892  1.0
  Se  Se11  1  0.25000000  0.29793535  0.27245839  1.0
  Se  Se12  1  0.25000000  0.20206465  0.77245839  1.0
  Se  Se13  1  0.75000000  0.12919458  0.04736108  1.0
  Se  Se14  1  0.75000000  0.70206465  0.72754161  1.0
  Se  Se15  1  0.25000000  0.87080542  0.95263892  1.0
  Se  Se16  1  0.75000000  0.79793535  0.22754161  1.0
  Se  Se17  1  0.75000000  0.05540543  0.38040639  1.0
  Se  Se18  1  0.75000000  0.44459457  0.88040639  1.0
  Se  Se19  1  0.25000000  0.94459457  0.61959361  1.0
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