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Ta5As4

Traditional Materials TRA

MP-ID: mp-8312 · Space group: I4/m (#87)

Basic Information

Formula
Ta5As4
MP-ID
mp-8312
Elements
2
Sites
9
Density
11.9734
g/cm³
Volume
167.04
ų
Cell a
3.4496
Å
Cell b
7.1692
Å
Cell c
7.1692
Å
α Angle
86.68
°
β Angle
76.08
°
γ Angle
76.08
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.72 6.9586 60.8 (0,1,0)
18.03 4.9205 7.5 (0,1,1)
27.40 3.2554 1.2 (1,1,1)
28.69 3.1120 7.4 (0,2,1)
32.99 2.7150 40.0 (1,2,1)
37.85 2.3771 100.0 (1,2,2)
38.82 2.3195 15.3 (0,0,3)
38.82 2.3195 15.3 (0,3,0)
41.02 2.2005 38.9 (0,3,-1)
42.22 2.1404 15.3 (1,3,0)
42.22 2.1404 5.1 (1,-2,1)
46.25 1.9628 13.8 (1,-1,3)
46.25 1.9628 13.9 (1,3,-1)
47.09 1.9300 5.3 (0,2,-3)
47.09 1.9300 5.8 (0,3,2)
53.10 1.7248 15.3 (2,1,1)
54.36 1.6877 2.8 (0,1,4)
54.36 1.6877 2.8 (0,4,1)
54.84 1.6741 3.1 (2,2,1)
56.07 1.6402 1.0 (0,3,-3)
56.07 1.6402 1.0 (0,3,3)
57.03 1.6148 3.4 (1,4,-1)
59.40 1.5560 6.6 (0,4,-2)
59.40 1.5560 3.5 (0,4,2)
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Energy Properties

Formation Energy/atom
-0.58357
eV/atom
Energy/atom
-34.11571
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.1157
eV/atom
Volume/atom
18.56
ų
c/a Ratio
2.0783

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.566
Family
Binary Alloy
Matrix Element
Ta · 0.556

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8312
Reference Citation

The crystal structure and related material properties of Ta5As4 were obtained from the Materials Project database (MP-ID: mp-8312, 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_Ta5As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44956624
_cell_length_b   7.16918436
_cell_length_c   7.16918527
_cell_angle_alpha   86.68186061
_cell_angle_beta   76.07905243
_cell_angle_gamma   76.07904993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5As4
_chemical_formula_sum   'Ta5 As4'
_cell_volume   167.03604349
_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
  Ta  Ta0  1  0.69458293  0.93713064  0.67370150  1.0
  Ta  Ta1  1  0.36828343  0.32629850  0.93713064  1.0
  Ta  Ta2  1  0.63171657  0.67370150  0.06286936  1.0
  Ta  Ta3  1  0.30541707  0.06286936  0.32629850  1.0
  Ta  Ta4  1  -0.00000000  0.00000000  -0.00000000  1.0
  As  As5  1  0.94773210  0.76933665  0.33519916  1.0
  As  As6  1  0.28293126  0.66480084  0.76933665  1.0
  As  As7  1  0.71706874  0.33519916  0.23066335  1.0
  As  As8  1  0.05226790  0.23066335  0.66480084  1.0
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