TcAg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981749 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TcAg3

MP-ID

mp-981749

Elements

Sites

Density

9.9549

g/cm³

Volume

70.33

Å³

Cell a

4.9109

Cell b

4.9109

Cell c

4.9109

α Angle

128.62

β Angle

128.62

γ Angle

75.61

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 8)

2θ	d (Å)	I	hkl
37.83	2.3785	100.0	(2,0,-1)
42.47	2.1287	35.7	(1,-1,1)
46.83	1.9400	13.3	(2,2,-2)
61.62	1.5052	11.2	(2,-2,0)
65.05	1.4339	19.0	(3,1,-3)
74.62	1.2719	25.2	(3,-1,-2)
80.82	1.1892	10.2	(4,0,-2)
80.90	1.1883	10.2	(3,3,-4)

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Energy Properties

Formation Energy/atom

0.59442

eV/atom

Energy/atom

-21.91366

eV/atom

Energy above Hull

0.5944

eV/atom

Uncorrected Energy

-4.1202

eV/atom

Volume/atom

17.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035320

μB/Å³

Elastic Properties

K_VRH

104.348

GPa

G_VRH

34.212

GPa

Young's Modulus E

92.524

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.050

Vickers Hardness Est.

1.284

GPa

Ductility

Brittle

Anisotropy

2.622

Lame λ

81.540

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 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

0.606

Family

Binary Alloy

Matrix Element

Ag · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.6220

Homogeneous Poisson ν

0.3520

Debye Temperature

260.6

Sound Velocity

2,084.9

m/s

Homogeneity

0.3520

Related Tasks

Related computation task IDs (5)

aaadnzmq aaadwlyr aaadymxu aaaesdjn aaafxfcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981749

Reference Citation

The crystal structure and related material properties of TcAg3 were obtained from the Materials Project database (MP-ID: mp-981749, 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…

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Raw CIF Data

# generated using pymatgen
data_TcAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91090625
_cell_length_b   4.91090625
_cell_length_c   4.91090625
_cell_angle_alpha   128.62493916
_cell_angle_beta   128.62493916
_cell_angle_gamma   75.61481566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAg3
_chemical_formula_sum   'Tc1 Ag3'
_cell_volume   70.32628267
_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  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag1  1  0.75000000  0.25000000  0.50000000  1.0
  Ag  Ag2  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.00000000  1.0

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