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HEAS Data Platform · Materials Science Database

U3As4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-606 · Space group: I-43d (#220)

Basic Information

Formula
U3As4
MP-ID
mp-606
Elements
2
Sites
14
Density
10.5947
g/cm³
Volume
317.78
ų
Cell a
7.4505
Å
Cell b
7.4492
Å
Cell c
7.4343
Å
α Angle
109.43
°
β Angle
109.43
°
γ Angle
109.51
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
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
25.35 3.5131 66.6 (2,-1,0)
25.36 3.5127 66.6 (1,1,0)
25.36 3.5125 66.5 (1,-2,0)
25.37 3.5112 67.5 (2,0,-1)
25.37 3.5112 67.5 (2,-1,-1)
25.37 3.5110 67.4 (1,0,1)
25.37 3.5108 67.6 (0,1,1)
25.37 3.5108 67.5 (1,-2,1)
25.37 3.5106 67.6 (0,2,-1)
25.41 3.5055 67.3 (1,0,-2)
25.41 3.5055 67.3 (1,1,-2)
25.41 3.5055 67.4 (0,1,-2)
29.36 3.0424 11.7 (2,0,0)
29.36 3.0422 11.6 (2,-2,0)
29.36 3.0419 11.6 (0,2,0)
29.40 3.0376 10.9 (2,0,-2)
29.41 3.0374 10.9 (0,0,2)
29.41 3.0373 10.9 (0,2,-2)
32.93 2.7203 100.0 (2,-1,1)
32.93 2.7202 100.0 (2,-2,1)
32.93 2.7202 100.0 (2,1,-1)
32.93 2.7201 100.0 (2,-2,-1)
32.93 2.7200 99.9 (1,-2,-1)
32.93 2.7200 100.0 (1,2,-1)
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Energy Properties

Formation Energy/atom
-1.09285
eV/atom
Energy/atom
-43.75802
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.7580
eV/atom
Volume/atom
22.70
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
12.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.037760
μB/ų

Elastic Properties

KVRH
100.456
GPa
GVRH
49.726
GPa
Young's Modulus E
128.050
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.020
Vickers Hardness Est.
5.634
GPa
Ductility
Brittle
Anisotropy
0.103
Lame λ
67.305
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Binary Alloy
Matrix Element
As · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1030
Homogeneous Poisson ν
0.2880
Homogeneity
0.2880

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-606
Reference Citation

The crystal structure and related material properties of U3As4 were obtained from the Materials Project database (MP-ID: mp-606, 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_U3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45047010
_cell_length_b   7.44917812
_cell_length_c   7.43433384
_cell_angle_alpha   109.42694838
_cell_angle_beta   109.43084551
_cell_angle_gamma   109.51494075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3As4
_chemical_formula_sum   'U6 As8'
_cell_volume   317.78333978
_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  0.74939474  0.87471694  0.12464859  1.0
  U  U1  1  0.62528081  0.37470760  0.24994902  1.0
  U  U2  1  0.87464547  0.12523236  0.74985766  1.0
  U  U3  1  0.12533548  0.75064714  0.87530499  1.0
  U  U4  1  0.37466924  0.24935730  0.62468477  1.0
  U  U5  1  0.25057848  0.62528146  0.37524378  1.0
  As  As6  1  0.65881606  0.65866802  0.65862995  1.0
  As  As7  1  0.34122485  0.49987575  0.99978915  1.0
  As  As8  1  0.50014152  0.00009367  0.34190481  1.0
  As  As9  1  0.00009352  0.34123375  0.49990476  1.0
  As  As10  1  0.50008157  0.00008282  0.84191563  1.0
  As  As11  1  -0.00010599  0.84127145  0.49971732  1.0
  As  As12  1  0.15865982  0.15876336  0.15857911  1.0
  As  As13  1  0.84118543  0.50006737  0.99987045  1.0
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