Ta3As

Traditional Materials TRA

MP-ID: mp-30523 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ta3As

MP-ID

mp-30523

Elements

Sites

Density

14.9383

g/cm³

Volume

549.37

Å³

Cell a

5.1061

Cell b

7.8072

Cell c

14.5827

α Angle

90.33

β Angle

90.00

γ Angle

109.09

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.00	7.3778	1.3	(0,1,0)
12.14	7.2912	2.7	(0,0,2)
22.07	4.0277	4.4	(1,0,-2)
22.11	4.0203	4.3	(1,0,2)
24.13	3.6889	4.0	(0,2,0)
24.42	3.6456	1.5	(0,0,4)
27.02	3.2998	1.0	(0,2,-2)
27.95	3.1918	5.8	(1,1,-2)
27.95	3.1918	5.8	(1,-2,2)
28.05	3.1807	5.5	(1,1,2)
28.05	3.1807	5.5	(1,-2,-2)
30.71	2.9116	3.8	(1,0,-4)
30.77	2.9060	4.1	(1,0,4)
35.15	2.5531	8.0	(2,-1,0)
35.25	2.5462	25.6	(1,1,-4)
35.41	2.5350	27.0	(1,1,4)
35.64	2.5190	36.7	(1,2,-1)
35.64	2.5190	36.7	(1,-3,1)
35.71	2.5145	82.8	(1,2,1)
35.95	2.4982	80.1	(1,0,-5)
36.01	2.4938	74.7	(1,0,5)
36.54	2.4593	76.7	(0,3,0)
36.99	2.4304	86.1	(0,0,6)
37.23	2.4153	32.3	(1,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.37454

eV/atom

Energy/atom

-40.49530

eV/atom

Energy above Hull

0.0099

eV/atom

Uncorrected Energy

-40.4953

eV/atom

Volume/atom

17.17

Å³

c/a Ratio

2.8559

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.635

Family

Binary Alloy

Matrix Element

Ta · 0.750

Related Tasks

Related computation task IDs (3)

aaacbotl aaadvgck aaaekwoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30523

Reference Citation

The crystal structure and related material properties of Ta3As were obtained from the Materials Project database (MP-ID: mp-30523, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ta3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10614453
_cell_length_b   7.80722263
_cell_length_c   14.58273435
_cell_angle_alpha   90.33250974
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.08763846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3As
_chemical_formula_sum   'Ta24 As8'
_cell_volume   549.36527781
_cell_formula_units_Z   8
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  0.42901911  0.86230664  0.17253791  1.0
  Ta  Ta1  1  0.56671147  0.13769336  0.32746209  1.0
  Ta  Ta2  1  0.57098089  0.13769336  0.82746209  1.0
  Ta  Ta3  1  0.43328853  0.86230664  0.67253791  1.0
  Ta  Ta4  1  0.92211497  0.85672561  0.32528636  1.0
  Ta  Ta5  1  0.06538935  0.14327439  0.17471364  1.0
  Ta  Ta6  1  0.07788503  0.14327439  0.67471364  1.0
  Ta  Ta7  1  0.93461065  0.85672561  0.82528636  1.0
  Ta  Ta8  1  0.01292044  0.50607442  0.20216278  1.0
  Ta  Ta9  1  0.50684802  0.49392558  0.29783722  1.0
  Ta  Ta10  1  0.98707956  0.49392558  0.79783722  1.0
  Ta  Ta11  1  0.49315198  0.50607442  0.70216278  1.0
  Ta  Ta12  1  0.70131596  0.90245242  0.99798292  1.0
  Ta  Ta13  1  0.79886454  0.09754758  0.50201708  1.0
  Ta  Ta14  1  0.29868404  0.09754758  0.00201708  1.0
  Ta  Ta15  1  0.20113546  0.90245242  0.49798292  1.0
  Ta  Ta16  1  0.59033819  0.68329543  0.49845322  1.0
  Ta  Ta17  1  0.90704376  0.31670457  0.00154678  1.0
  Ta  Ta18  1  0.40966181  0.31670457  0.50154678  1.0
  Ta  Ta19  1  0.09295624  0.68329543  0.99845322  1.0
  Ta  Ta20  1  0.51884649  0.49807454  0.90924580  1.0
  Ta  Ta21  1  0.02077195  0.50192546  0.59075420  1.0
  Ta  Ta22  1  0.48115351  0.50192546  0.09075420  1.0
  Ta  Ta23  1  0.97922805  0.49807454  0.40924580  1.0
  As  As24  1  0.90027769  0.78972014  0.64594709  1.0
  As  As25  1  0.11055755  0.21027986  0.85405291  1.0
  As  As26  1  0.09972231  0.21027986  0.35405291  1.0
  As  As27  1  0.88944245  0.78972014  0.14594709  1.0
  As  As28  1  0.62011575  0.22026283  0.65155696  1.0
  As  As29  1  0.39985292  0.77973717  0.84844304  1.0
  As  As30  1  0.37988425  0.77973717  0.34844304  1.0
  As  As31  1  0.60014708  0.22026283  0.15155696  1.0

Get direct link