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Tc3As

Traditional Materials TRA

MP-ID: mp-972324 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3As
MP-ID
mp-972324
Elements
2
Sites
4
Density
10.4761
g/cm³
Volume
58.48
ų
Cell a
4.9218
Å
Cell b
4.9218
Å
Cell c
4.9218
Å
α Angle
135.13
°
β Angle
135.13
°
γ Angle
65.33
°
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 9)
2θd (Å)Ihkl
26.04 3.4216 1.3 (1,0,-1)
40.33 2.2363 100.0 (2,0,-1)
43.69 2.0716 19.8 (2,2,-2)
48.46 1.8784 29.2 (1,-1,1)
67.28 1.3916 21.2 (3,1,-3)
70.96 1.3282 9.0 (2,-2,0)
77.97 1.2254 13.8 (3,3,-4)
84.92 1.1420 22.4 (3,-1,-2)
87.18 1.1182 10.6 (4,0,-2)
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Energy Properties

Formation Energy/atom
0.14238
eV/atom
Energy/atom
-23.00800
eV/atom
Energy above Hull
0.2777
eV/atom
Uncorrected Energy
-8.7743
eV/atom
Volume/atom
14.62
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
247.646
GPa
GVRH
89.479
GPa
Young's Modulus E
239.582
GPa
Poisson Ratio ν
0.339
Pugh Ratio K/G
2.768
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-3.537
Lame λ
187.993
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 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
0.456
Family
Binary Alloy
Matrix Element
Tc · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972324
Reference Citation

The crystal structure and related material properties of Tc3As were obtained from the Materials Project database (MP-ID: mp-972324, 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_Tc3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92175097
_cell_length_b   4.92175097
_cell_length_c   4.92175097
_cell_angle_alpha   135.12777877
_cell_angle_beta   135.12777877
_cell_angle_gamma   65.33172487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3As
_chemical_formula_sum   'Tc3 As1'
_cell_volume   58.47657726
_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
  Tc  Tc0  1  0.75000000  0.25000000  0.50000000  1.0
  Tc  Tc1  1  0.25000000  0.75000000  0.50000000  1.0
  Tc  Tc2  1  0.50000000  0.50000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0
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