Navigation

HEAS Data Platform · Materials Science Database

GaTc4As5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292020 · Space group: P-1 (#2)

Basic Information

Formula
GaTc4As5
MP-ID
mp-3292020
Elements
3
Sites
20
Density
8.5194
g/cm³
Volume
326.02
ų
Cell a
6.2286
Å
Cell b
6.7760
Å
Cell c
8.1675
Å
α Angle
95.27
°
β Angle
100.94
°
γ Angle
103.31
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
11.15 7.9380 3.1 (0,0,1)
13.57 6.5274 3.0 (0,1,0)
16.31 5.4341 55.0 (0,1,-1)
18.79 4.7236 26.2 (0,1,1)
24.54 3.6274 12.0 (0,1,-2)
27.33 3.2637 1.4 (0,2,0)
27.92 3.1959 10.0 (0,1,2)
28.05 3.1814 18.9 (0,2,-1)
30.21 2.9580 14.7 (2,0,0)
30.22 2.9574 14.6 (2,-1,-1)
32.97 2.7171 54.6 (0,2,-2)
33.59 2.6683 12.4 (2,-1,1)
33.62 2.6660 12.7 (2,0,-2)
33.88 2.6460 62.2 (0,0,3)
34.59 2.5933 50.0 (2,0,1)
34.61 2.5916 50.3 (2,-1,-2)
35.42 2.5342 19.9 (2,-2,0)
35.44 2.5331 20.1 (2,1,-1)
36.38 2.4694 100.0 (2,1,0)
36.38 2.4694 99.7 (2,-2,-1)
38.10 2.3618 11.4 (0,2,2)
38.48 2.3393 68.3 (0,1,3)
40.74 2.2148 44.2 (0,2,-3)
40.74 2.2147 25.3 (2,1,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.34044
eV/atom
Energy/atom
-19.22435
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2244
eV/atom
Volume/atom
16.30
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8430
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1512
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8587
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.477
Family
As-rich Multi-Component
Matrix Element
As · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292020
Reference Citation

The crystal structure and related material properties of GaTc4As5 were obtained from the Materials Project database (MP-ID: mp-3292020, 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_GaTc4As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22855158
_cell_length_b   6.77597476
_cell_length_c   8.16745925
_cell_angle_alpha   95.27250753
_cell_angle_beta   100.93799781
_cell_angle_gamma   103.30590468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTc4As5
_chemical_formula_sum   'Ga2 Tc8 As10'
_cell_volume   326.02418439
_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
  Ga  Ga0  1  0.73666329  0.57185841  0.37266589  1.0
  Ga  Ga1  1  0.26333671  0.42814159  0.62733411  1.0
  Tc  Tc2  1  0.89155648  0.42177220  0.12737275  1.0
  Tc  Tc3  1  0.10844352  0.57822780  0.87262725  1.0
  Tc  Tc4  1  0.38324540  0.42401200  0.12607670  1.0
  Tc  Tc5  1  0.61675460  0.57598800  0.87392330  1.0
  Tc  Tc6  1  0.55784467  0.87995374  0.36928210  1.0
  Tc  Tc7  1  0.44215533  0.12004626  0.63071790  1.0
  Tc  Tc8  1  0.06801809  0.88223662  0.37213350  1.0
  Tc  Tc9  1  0.93198191  0.11776338  0.62786650  1.0
  As  As10  1  0.23400906  0.57702516  0.36493376  1.0
  As  As11  1  0.76599094  0.42297484  0.63506624  1.0
  As  As12  1  0.86736354  0.15234602  0.32204625  1.0
  As  As13  1  0.13263646  0.84765398  0.67795375  1.0
  As  As14  1  0.37218838  0.15805732  0.32553778  1.0
  As  As15  1  0.62781162  0.84194268  0.67446222  1.0
  As  As16  1  0.53634914  0.19680317  0.95100310  1.0
  As  As17  1  0.46365086  0.80319683  0.04899690  1.0
  As  As18  1  0.03636801  0.19535058  0.94863493  1.0
  As  As19  1  0.96363199  0.80464942  0.05136507  1.0
Get direct link