TmSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079093 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmSiAg

MP-ID

mp-1079093

Elements

Sites

Density

8.7851

g/cm³

Volume

172.89

Å³

Cell a

6.9398

Cell b

6.9398

Cell c

4.1452

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.44	4.1452	4.5	(0,0,0,1)
25.67	3.4699	29.7	(2,-1,-1,0)
26.11	3.4123	31.1	(1,0,-1,1)
29.73	3.0050	6.3	(2,-2,0,0)
29.73	3.0050	12.5	(2,0,-2,0)
33.69	2.6607	100.0	(2,-1,-1,1)
33.69	2.6607	50.0	(1,1,-2,1)
36.95	2.4330	34.7	(2,-2,0,1)
36.95	2.4330	69.5	(2,0,-2,1)
39.68	2.2716	76.2	(3,-1,-2,0)
43.67	2.0726	34.9	(0,0,0,2)
45.26	2.0034	13.5	(3,0,-3,0)
45.54	1.9921	4.4	(3,-1,-2,1)
51.35	1.7793	9.5	(2,-1,-1,2)
52.76	1.7350	1.7	(4,-2,-2,0)
53.73	1.7061	2.5	(2,-2,0,2)
53.73	1.7061	5.0	(2,0,-2,2)
55.10	1.6669	22.0	(4,-1,-3,0)
57.59	1.6004	5.8	(4,-2,-2,1)
59.80	1.5465	15.6	(4,-3,-1,1)
59.80	1.5465	31.2	(4,-1,-3,1)
60.47	1.5311	43.0	(3,-1,-2,2)
61.74	1.5025	1.7	(4,-4,0,0)
61.74	1.5025	3.5	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.63390

eV/atom

Energy/atom

-22.38413

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3841

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

0.5973

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

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.0138

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3137

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmvne aaadswal aaaelxqk aaaerbaa aaafsbew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079093

Reference Citation

The crystal structure and related material properties of TmSiAg were obtained from the Materials Project database (MP-ID: mp-1079093, 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_TmSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93979141
_cell_length_b   6.93979141
_cell_length_c   4.14515416
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSiAg
_chemical_formula_sum   'Tm3 Si3 Ag3'
_cell_volume   172.88771125
_cell_formula_units_Z   3
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
  Tm  Tm0  1  0.41932255  0.41932255  0.50000000  1.0
  Tm  Tm1  1  0.58067745  0.00000000  0.50000000  1.0
  Tm  Tm2  1  0.00000000  0.58067745  0.50000000  1.0
  Si  Si3  1  0.66666700  0.33333300  -0.00000000  1.0
  Si  Si4  1  0.33333300  0.66666700  -0.00000000  1.0
  Si  Si5  1  0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag6  1  0.74950985  0.74950985  -0.00000000  1.0
  Ag  Ag7  1  0.25049015  -0.00000000  -0.00000000  1.0
  Ag  Ag8  1  -0.00000000  0.25049015  0.00000000  1.0

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