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GeAs3

Traditional Materials TRA

MP-ID: mp-973736 · Space group: I4/mmm (#139)

Basic Information

Formula
GeAs3
MP-ID
mp-973736
Elements
2
Sites
4
Density
6.1046
g/cm³
Volume
80.90
ų
Cell a
6.1804
Å
Cell b
6.1804
Å
Cell c
6.1804
Å
α Angle
144.05
°
β Angle
144.05
°
γ Angle
51.75
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 10)
2θd (Å)Ihkl
32.19 2.7805 36.7 (2,2,-2)
37.05 2.4267 100.0 (2,0,-1)
47.69 1.9071 24.1 (1,-1,1)
58.71 1.5727 25.6 (3,1,-3)
60.62 1.5276 23.2 (4,2,-3)
67.36 1.3902 4.2 (4,4,-4)
69.74 1.3485 7.6 (2,-2,0)
78.90 1.2133 10.8 (4,0,-2)
81.69 1.1787 19.7 (3,-1,-2)
86.67 1.1234 8.6 (5,3,-5)
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Energy Properties

Formation Energy/atom
0.39458
eV/atom
Energy/atom
-14.10406
eV/atom
Energy above Hull
0.4414
eV/atom
Uncorrected Energy
-4.2395
eV/atom
Volume/atom
20.22
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
68.682
GPa
GVRH
5.810
GPa
Young's Modulus E
16.952
GPa
Poisson Ratio ν
0.459
Pugh Ratio K/G
11.821
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-6.956
Lame λ
64.809
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
As · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973736
Reference Citation

The crystal structure and related material properties of GeAs3 were obtained from the Materials Project database (MP-ID: mp-973736, 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_GeAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18040962
_cell_length_b   6.18040962
_cell_length_c   6.18040962
_cell_angle_alpha   144.05422392
_cell_angle_beta   144.05422392
_cell_angle_gamma   51.74621640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeAs3
_chemical_formula_sum   'Ge1 As3'
_cell_volume   80.89813350
_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
  Ge  Ge0  1  0.00000000  0.00000000  0.00000000  1.0
  As  As1  1  0.75000000  0.25000000  0.50000000  1.0
  As  As2  1  0.25000000  0.75000000  0.50000000  1.0
  As  As3  1  0.50000000  0.50000000  0.00000000  1.0
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