Tb2Al3Si2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3194 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Al3Si2

MP-ID

mp-3194

Elements

Sites

Density

5.6628

g/cm³

Volume

133.41

Å³

Cell a

4.0481

Cell b

5.4733

Cell c

6.6076

α Angle

100.44

β Angle

90.00

γ Angle

111.70

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
13.66	6.4808	34.1	(0,0,1)
17.78	4.9877	1.5	(0,1,0)
20.24	4.3877	41.3	(0,1,-1)
23.72	3.7510	47.3	(1,-1,0)
24.55	3.6258	42.7	(0,1,1)
26.57	3.3548	11.4	(1,-1,1)
27.53	3.2404	19.0	(0,0,2)
28.35	3.1479	36.6	(1,-1,-1)
28.35	3.1479	36.6	(1,0,1)
29.81	2.9973	21.5	(0,1,-2)
34.92	2.5695	42.5	(1,-2,0)
35.25	2.5462	100.0	(1,-1,2)
35.59	2.5223	53.7	(1,-2,1)
35.87	2.5035	16.8	(0,1,2)
35.98	2.4963	15.8	(0,2,-1)
36.01	2.4939	27.5	(0,2,0)
38.00	2.3678	3.9	(1,-1,-2)
39.63	2.2741	14.3	(1,-2,-1)
39.63	2.2741	14.3	(1,1,1)
41.15	2.1938	16.0	(0,2,-2)
41.24	2.1889	4.3	(0,2,1)
41.43	2.1795	5.5	(1,-2,2)
41.82	2.1603	21.6	(0,0,3)
44.78	2.0240	30.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.58711

eV/atom

Energy/atom

-14.90092

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9009

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

1.6323

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

K_VRH

86.815

GPa

G_VRH

65.462

GPa

Young's Modulus E

156.940

GPa

Poisson Ratio ν

0.199

Pugh Ratio K/G

1.326

Vickers Hardness Est.

13.593

GPa

Ductility

Ductile

Anisotropy

0.207

Lame λ

43.174

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

3.0850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3072

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Al-rich Multi-Component

Matrix Element

Al · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2070

Homogeneous Poisson ν

0.1990

Debye Temperature

623.7

Sound Velocity

3,753.0

m/s

Homogeneity

0.1990

Related Tasks

Related computation task IDs (5)

aaadmmtv aaaelxyk aaaeuiud aaaezyfo aaafsrkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3194

Reference Citation

The crystal structure and related material properties of Tb2Al3Si2 were obtained from the Materials Project database (MP-ID: mp-3194, 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_Tb2Al3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04808142
_cell_length_b   5.47331108
_cell_length_c   6.60758492
_cell_angle_alpha   100.43554907
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.70340480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al3Si2
_chemical_formula_sum   'Tb2 Al3 Si2'
_cell_volume   133.41230973
_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
  Tb  Tb0  1  0.38015678  0.76031255  0.67790777  1.0
  Tb  Tb1  1  0.61984322  0.23968745  0.32209223  1.0
  Al  Al2  1  0.69444564  0.38889127  0.86787333  1.0
  Al  Al3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al4  1  0.30555436  0.61110873  0.13212667  1.0
  Si  Si5  1  0.90810128  0.81620255  0.35850784  1.0
  Si  Si6  1  0.09189872  0.18379745  0.64149216  1.0

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