Tb2Sm(AgGe)3

High-Entropy Materials HEA

MP-ID: mp-3246939 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb2Sm(AgGe)3

MP-ID

mp-3246939

Elements

Sites

Density

8.8805

g/cm³

Volume

188.81

Å³

Cell a

7.1863

Cell b

7.1863

Cell c

4.2328

α Angle

90.00

β Angle

90.00

γ Angle

120.26

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
24.78	3.5931	3.5	(2,-1,-1,0)
24.88	3.5789	1.9	(1,1,-2,0)
25.44	3.5015	2.0	(1,-1,0,1)
25.47	3.4971	3.3	(1,0,-1,1)
28.65	3.1159	4.5	(2,-2,0,0)
28.77	3.1035	8.5	(2,0,-2,0)
32.69	2.7393	100.0	(2,-1,-1,1)
32.77	2.7329	50.8	(1,1,-2,1)
35.78	2.5093	41.9	(2,-2,0,1)
35.88	2.5028	87.2	(2,0,-2,1)
38.23	2.3541	25.2	(3,-2,-1,0)
38.30	2.3500	24.4	(3,-1,-2,0)
38.41	2.3434	23.4	(2,1,-3,0)
42.72	2.1164	43.1	(0,0,0,2)
43.57	2.0773	9.7	(3,-3,0,0)
43.75	2.0690	19.3	(3,0,-3,0)
44.01	2.0573	7.3	(3,-2,-1,1)
44.08	2.0546	6.1	(3,-1,-2,1)
44.18	2.0502	6.2	(2,1,-3,1)
50.02	1.8236	1.2	(2,-1,-1,2)
50.82	1.7966	2.5	(4,-2,-2,0)
51.04	1.7894	1.4	(2,2,-4,0)
52.25	1.7508	1.8	(2,-2,0,2)
52.32	1.7485	3.4	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.72524

eV/atom

Energy/atom

-22.71073

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7107

eV/atom

Volume/atom

20.98

Å³

c/a Ratio

0.5890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ag · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.5543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4009

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcteh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246939

Reference Citation

The crystal structure and related material properties of Tb2Sm(AgGe)3 were obtained from the Materials Project database (MP-ID: mp-3246939, 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_Tb2Sm(AgGe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18633204
_cell_length_b   7.18633226
_cell_length_c   4.23283452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.26340266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Sm(AgGe)3
_chemical_formula_sum   'Tb2 Sm1 Ag3 Ge3'
_cell_volume   188.80680826
_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  0.58595032  0.00069788  0.00000000  1.0
  Tb  Tb1  1  0.00069788  0.58595032  0.00000000  1.0
  Sm  Sm2  1  0.41570510  0.41570510  0.00000000  1.0
  Ag  Ag3  1  0.24972706  0.99891107  0.50000000  1.0
  Ag  Ag4  1  0.99891107  0.24972706  0.50000000  1.0
  Ag  Ag5  1  0.75104759  0.75104759  0.50000000  1.0
  Ge  Ge6  1  0.33207882  0.66893139  0.50000000  1.0
  Ge  Ge7  1  0.66893139  0.33207882  0.50000000  1.0
  Ge  Ge8  1  0.99695076  0.99695076  0.00000000  1.0

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