Tm12Co4SnRu

High-Entropy Materials HEA

MP-ID: mp-3296663 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm12Co4SnRu

MP-ID

mp-3296663

Elements

Sites

Density

10.0070

g/cm³

Volume

411.98

Å³

Cell a

8.1240

Cell b

8.1240

Cell c

8.1240

α Angle

111.16

β Angle

110.69

γ Angle

106.60

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
13.27	6.6725	1.8	(0,1,0)
26.64	3.3466	1.6	(2,0,0)
26.72	3.3363	8.5	(0,2,0)
27.39	3.2568	2.6	(2,-2,0)
29.24	3.0547	10.2	(2,1,-1)
29.26	3.0527	10.5	(1,2,-1)
30.45	2.9355	19.7	(2,-1,1)
30.62	2.9199	6.1	(2,-2,1)
30.62	2.9198	3.3	(1,-2,-1)
30.77	2.9061	25.3	(2,-2,-1)
33.12	2.7046	100.0	(3,-1,-1)
35.24	2.5468	1.8	(2,1,0)
35.29	2.5434	38.9	(0,3,-1)
35.89	2.5022	32.4	(1,-3,2)
35.89	2.5022	10.8	(0,2,-3)
36.02	2.4935	2.0	(1,-3,0)
36.02	2.4935	2.0	(3,-1,-2)
36.32	2.4734	22.2	(2,-3,1)
36.40	2.4681	17.7	(2,-3,0)
37.03	2.4275	14.9	(2,2,-2)
39.00	2.3097	6.9	(2,-2,2)
39.24	2.2961	19.9	(2,-2,-2)
39.62	2.2747	3.0	(2,2,-1)
40.43	2.2311	1.4	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.33277

eV/atom

Energy/atom

-29.47501

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4750

eV/atom

Volume/atom

22.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2522

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000610

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

1,633.3208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3353

smaller = more stable mixing

VEC

11.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.008

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfost

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296663

Reference Citation

The crystal structure and related material properties of Tm12Co4SnRu were obtained from the Materials Project database (MP-ID: mp-3296663, 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_Tm12Co4SnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12403414
_cell_length_b   8.12403476
_cell_length_c   8.12403374
_cell_angle_alpha   111.15808446
_cell_angle_beta   110.69227399
_cell_angle_gamma   106.60122364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12Co4SnRu
_chemical_formula_sum   'Tm12 Co4 Sn1 Ru1'
_cell_volume   411.97697230
_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  0.41175639  0.21570512  0.19605128  1.0
  Tm  Tm1  1  0.58824361  0.78429488  0.80394872  1.0
  Tm  Tm2  1  0.01965384  0.21570512  0.80394872  1.0
  Tm  Tm3  1  0.98034616  0.78429488  0.19605128  1.0
  Tm  Tm4  1  0.18443129  0.28539820  0.46982949  1.0
  Tm  Tm5  1  0.81556871  0.71460180  0.53017051  1.0
  Tm  Tm6  1  0.18443129  0.71460180  0.89903309  1.0
  Tm  Tm7  1  0.81556871  0.28539820  0.10096691  1.0
  Tm  Tm8  1  0.31187757  0.61673417  0.30485560  1.0
  Tm  Tm9  1  0.68812243  0.38326583  0.69514440  1.0
  Tm  Tm10  1  0.31187757  0.00702297  0.69514440  1.0
  Tm  Tm11  1  0.68812243  0.99297703  0.30485560  1.0
  Co  Co12  1  0.37905727  0.00000000  0.37905727  1.0
  Co  Co13  1  0.62094273  1.00000000  0.62094273  1.0
  Co  Co14  1  0.11078411  0.61078411  0.50000000  1.0
  Co  Co15  1  0.88921589  0.38921589  0.50000000  1.0
  Sn  Sn16  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru17  1  0.00000000  0.00000000  0.00000000  1.0

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