Tm12Ni4AgSn

High-Entropy Materials HEA

MP-ID: mp-3292624 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm12Ni4AgSn

MP-ID

mp-3292624

Elements

Sites

Density

9.7203

g/cm³

Volume

425.13

Å³

Cell a

8.2092

Cell b

8.2092

Cell c

8.2097

α Angle

107.16

β Angle

109.22

γ Angle

112.07

Space Group

Immm

Point Group

mmm

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
13.25	6.6803	2.2	(0,1,0)
13.25	6.6801	2.2	(1,0,-1)
13.41	6.6019	3.8	(1,0,0)
13.41	6.6017	3.8	(0,1,-1)
19.35	4.5863	1.4	(1,1,-1)
26.18	3.4036	1.1	(0,0,2)
26.19	3.4032	1.1	(2,-2,0)
26.69	3.3401	22.6	(0,2,0)
26.69	3.3400	22.6	(2,0,-2)
27.01	3.3009	10.6	(2,0,0)
27.01	3.3009	10.6	(0,2,-2)
29.04	3.0749	28.7	(1,-1,-2)
29.04	3.0747	28.7	(2,-2,-1)
29.16	3.0629	20.3	(1,-2,-1)
29.16	3.0628	20.3	(2,-1,-2)
29.63	3.0145	46.7	(1,-1,2)
29.64	3.0143	46.7	(2,-2,1)
29.82	2.9959	8.0	(2,-1,1)
29.82	2.9959	8.0	(1,-2,2)
30.64	2.9174	9.6	(1,2,-1)
30.65	2.9174	9.6	(2,1,-2)
30.72	2.9108	59.4	(2,1,-1)
30.72	2.9108	59.4	(1,2,-2)
32.77	2.7332	100.0	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.41431

eV/atom

Energy/atom

-29.05217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0522

eV/atom

Volume/atom

23.62

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

47.9641

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3168

smaller = more stable mixing

VEC

11.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfitk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292624

Reference Citation

The crystal structure and related material properties of Tm12Ni4AgSn were obtained from the Materials Project database (MP-ID: mp-3292624, 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_Tm12Ni4AgSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20915059
_cell_length_b   8.20922562
_cell_length_c   8.20968776
_cell_angle_alpha   107.15916795
_cell_angle_beta   109.21687919
_cell_angle_gamma   112.07099096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12Ni4AgSn
_chemical_formula_sum   'Tm12 Ni4 Ag1 Sn1'
_cell_volume   425.12839356
_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
  Tm  Tm0  1  0.70268055  0.27977626  0.98245826  1.0
  Tm  Tm1  1  0.29731142  0.72036150  0.01767132  1.0
  Tm  Tm2  1  0.70268904  0.72020167  0.42289063  1.0
  Tm  Tm3  1  0.29730513  0.27966111  0.57696517  1.0
  Tm  Tm4  1  0.80469905  0.12855400  0.32385942  1.0
  Tm  Tm5  1  0.80469291  0.48083011  0.67612876  1.0
  Tm  Tm6  1  0.19529601  0.87144304  0.67613810  1.0
  Tm  Tm7  1  0.19530546  0.51916905  0.32386637  1.0
  Tm  Tm8  1  0.61341724  0.79498478  0.81842563  1.0
  Tm  Tm9  1  0.97652067  0.79500157  0.18151652  1.0
  Tm  Tm10  1  0.02344605  0.20501355  0.81843415  1.0
  Tm  Tm11  1  0.38651756  0.20499974  0.18152296  1.0
  Ni  Ni12  1  0.86283750  0.50000724  0.36284210  1.0
  Ni  Ni13  1  0.13738716  0.49999103  0.63738343  1.0
  Ni  Ni14  1  0.99999278  0.12625167  0.12624856  1.0
  Ni  Ni15  1  0.00001746  0.87374971  0.87376328  1.0
  Ag  Ag16  1  0.49984422  0.50000274  0.99984071  1.0
  Sn  Sn17  1  0.50003778  0.00000224  0.50004262  1.0

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