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U3Se4

Elasticity Data ELA

MP-ID: mp-20328 · Space group: I-43d (#220)

Basic Information

Formula
U3Se4
MP-ID
mp-20328
Elements
2
Sites
14
Density
9.8512
g/cm³
Volume
347.22
ų
Cell a
7.6694
Å
Cell b
7.6687
Å
Cell c
7.6687
Å
α Angle
109.43
°
β Angle
109.46
°
γ Angle
109.52
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
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
24.62 3.6161 62.6 (2,-1,-1)
24.62 3.6161 62.5 (0,1,1)
24.62 3.6159 62.4 (1,0,-2)
24.62 3.6159 62.6 (1,-2,0)
24.62 3.6156 62.6 (2,-1,0)
24.62 3.6156 62.5 (1,0,1)
24.62 3.6153 62.6 (0,1,-2)
24.62 3.6153 62.4 (1,-2,1)
24.63 3.6144 62.6 (2,0,-1)
24.63 3.6143 62.8 (1,1,0)
24.63 3.6141 62.9 (1,1,-2)
24.63 3.6140 62.7 (0,2,-1)
28.50 3.1318 8.4 (2,-2,0)
28.50 3.1318 8.4 (0,0,2)
28.51 3.1307 8.2 (2,0,-2)
28.51 3.1306 8.2 (0,2,0)
28.51 3.1304 8.2 (2,0,0)
28.52 3.1300 8.2 (0,2,-2)
31.95 2.8015 99.6 (2,-2,-1)
31.95 2.8015 99.5 (1,-1,-2)
31.95 2.8013 99.9 (2,-1,-2)
31.95 2.8013 100.0 (1,-2,-1)
31.95 2.8008 99.5 (2,-2,1)
31.95 2.8008 99.5 (1,-1,2)
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Energy Properties

Formation Energy/atom
-1.35418
eV/atom
Energy/atom
-8.19102
eV/atom
Energy above Hull
0.0380
eV/atom
Uncorrected Energy
-44.0181
eV/atom
Volume/atom
24.80
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
19.9484
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.057450
μB/ų

Elastic Properties

KVRH
64.012
GPa
GVRH
14.148
GPa
Young's Modulus E
39.532
GPa
Poisson Ratio ν
0.397
Pugh Ratio K/G
4.524
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.375
Lame λ
54.580
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3750
Homogeneous Poisson ν
0.3970
Homogeneity
0.3970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20328
Reference Citation

The crystal structure and related material properties of U3Se4 were obtained from the Materials Project database (MP-ID: mp-20328, 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_U3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66935111
_cell_length_b   7.66870430
_cell_length_c   7.66873000
_cell_angle_alpha   109.43330600
_cell_angle_beta   109.46029540
_cell_angle_gamma   109.51696126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3Se4
_chemical_formula_sum   'U6 Se8'
_cell_volume   347.21509574
_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  0.87509665  0.24993951  0.12510779  1.0
  U  U1  1  0.12507385  0.87498893  0.24993140  1.0
  U  U2  1  0.37518014  0.62506018  0.74997883  1.0
  U  U3  1  0.24996711  0.12477871  0.87487379  1.0
  U  U4  1  0.74990888  0.37513727  0.62520391  1.0
  U  U5  1  0.62472109  0.74996608  0.37479948  1.0
  Se  Se6  1  0.50002238  0.00008011  0.65138144  1.0
  Se  Se7  1  0.15140107  0.49996237  0.00000867  1.0
  Se  Se8  1  0.34857339  0.34848392  0.34872582  1.0
  Se  Se9  1  0.00001252  0.15137352  0.49982721  1.0
  Se  Se10  1  0.84855262  0.84853133  0.84873904  1.0
  Se  Se11  1  0.00002810  0.65126988  0.49983266  1.0
  Se  Se12  1  0.50002091  0.00015580  0.15153867  1.0
  Se  Se13  1  0.65144129  0.50027239  0.00005030  1.0
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