Basic Information
Formula
Ta2Se3
MP-ID
mp-9983
Elements
2
Sites
10
Density
9.7568
g/cm³
Volume
203.81
ų
Cell a
3.4256
Å
Cell b
6.6238
Å
Cell c
9.2758
Å
α Angle
104.45
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.85 | 8.9822 | 9.9 | (0,0,1) |
| 13.81 | 6.4142 | 4.4 | (0,1,0) |
| 14.83 | 5.9722 | 100.0 | (0,1,-1) |
| 18.90 | 4.6951 | 4.0 | (0,1,1) |
| 19.77 | 4.4911 | 21.1 | (0,0,2) |
| 26.93 | 3.3111 | 14.2 | (0,1,2) |
| 27.09 | 3.2917 | 14.1 | (0,2,-1) |
| 27.87 | 3.2008 | 20.3 | (1,0,1) |
| 29.56 | 3.0217 | 22.6 | (1,1,0) |
| 29.84 | 2.9941 | 4.3 | (0,0,3) |
| 29.92 | 2.9861 | 8.1 | (0,2,-2) |
| 30.07 | 2.9715 | 8.7 | (1,1,-1) |
| 31.89 | 2.8067 | 13.1 | (0,2,1) |
| 32.35 | 2.7673 | 22.9 | (1,1,1) |
| 32.88 | 2.7237 | 30.2 | (1,0,2) |
| 33.75 | 2.6559 | 14.6 | (1,1,-2) |
| 35.55 | 2.5255 | 14.3 | (0,2,-3) |
| 36.14 | 2.4857 | 1.5 | (0,1,3) |
| 37.79 | 2.3808 | 46.5 | (1,1,2) |
| 37.91 | 2.3735 | 30.0 | (1,2,-1) |
| 38.34 | 2.3475 | 34.4 | (0,2,2) |
| 39.05 | 2.3066 | 23.8 | (0,1,-4) |
| 39.81 | 2.2641 | 81.6 | (1,1,-3) |
| 39.99 | 2.2544 | 1.1 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.84273
eV/atom
Energy/atom
-28.86640
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-28.8664
eV/atom
Volume/atom
20.38
ų
c/a Ratio
2.7078
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
KVRH
70.995
GPa
GVRH
45.809
GPa
Young's Modulus E
113.101
GPa
Poisson Ratio ν
0.234
Pugh Ratio K/G
1.550
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.618
Lame λ
40.456
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.663
Family
Binary Alloy
Matrix Element
Se · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9983
Reference Citation
The crystal structure and related material properties of Ta2Se3 were obtained from the Materials Project database (MP-ID: mp-9983, 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
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Raw CIF Data
# generated using pymatgen
data_Ta2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42564383
_cell_length_b 6.62382263
_cell_length_c 9.27578397
_cell_angle_alpha 104.45283998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Se3
_chemical_formula_sum 'Ta4 Se6'
_cell_volume 203.81465519
_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
Ta Ta0 1 0.25000000 0.11310352 0.63297809 1.0
Ta Ta1 1 0.75000000 0.88689648 0.36702191 1.0
Ta Ta2 1 0.25000000 0.32471343 0.00098772 1.0
Ta Ta3 1 0.75000000 0.67528657 0.99901228 1.0
Se Se4 1 0.25000000 0.72836065 0.51194436 1.0
Se Se5 1 0.75000000 0.27163935 0.48805564 1.0
Se Se6 1 0.25000000 0.96733398 0.15770394 1.0
Se Se7 1 0.75000000 0.03266602 0.84229606 1.0
Se Se8 1 0.75000000 0.47561913 0.20496169 1.0
Se Se9 1 0.25000000 0.52438087 0.79503831 1.0
