Tm12ZnCo4Sb

High-Entropy Materials HEA

MP-ID: mp-3296680 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm12ZnCo4Sb

MP-ID

mp-3296680

Elements

Sites

Density

9.7723

g/cm³

Volume

416.33

Å³

Cell a

8.1508

Cell b

8.1508

Cell c

8.1508

α Angle

111.73

β Angle

108.88

γ Angle

107.83

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
13.37	6.6230	1.9	(1,0,-1)
13.45	6.5827	7.0	(1,-1,0)
23.07	3.8546	1.4	(2,-1,0)
26.42	3.3731	1.4	(2,0,0)
26.92	3.3115	38.3	(2,0,-2)
27.09	3.2914	11.4	(2,-2,0)
29.46	3.0325	33.3	(2,1,-1)
29.57	3.0210	18.6	(2,1,-2)
29.76	3.0017	51.6	(2,-1,1)
29.92	2.9869	15.3	(2,-2,1)
30.77	2.9061	1.6	(2,-1,-2)
30.80	2.9027	61.0	(2,-2,-1)
33.00	2.7147	100.0	(3,-1,-1)
33.00	2.7147	100.0	(1,-3,1)
35.39	2.5361	51.8	(3,-1,0)
35.39	2.5361	51.8	(1,-3,2)
35.52	2.5274	43.7	(3,0,-2)
35.52	2.5274	43.7	(0,3,-1)
35.78	2.5095	35.7	(3,-2,0)
35.78	2.5095	35.7	(2,-3,1)
36.16	2.4840	7.5	(3,-1,-2)
36.26	2.4775	25.0	(3,-2,-1)
36.26	2.4775	25.0	(2,-3,0)
37.47	2.4005	29.4	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.32662

eV/atom

Energy/atom

-28.60475

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6048

eV/atom

Volume/atom

23.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0730

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

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

28.8300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2999

smaller = more stable mixing

VEC

11.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296680

Reference Citation

The crystal structure and related material properties of Tm12ZnCo4Sb were obtained from the Materials Project database (MP-ID: mp-3296680, 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_Tm12ZnCo4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15082706
_cell_length_b   8.15082620
_cell_length_c   8.15082688
_cell_angle_alpha   111.73219257
_cell_angle_beta   108.88048749
_cell_angle_gamma   107.82652876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12ZnCo4Sb
_chemical_formula_sum   'Tm12 Zn1 Co4 Sb1'
_cell_volume   416.33035870
_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  0.43024513  0.22787570  0.20236943  1.0
  Tm  Tm1  1  0.56975487  0.77212430  0.79763057  1.0
  Tm  Tm2  1  0.02550628  0.22787570  0.79763057  1.0
  Tm  Tm3  1  0.97449372  0.77212430  0.20236943  1.0
  Tm  Tm4  1  0.17905139  0.28038303  0.45943442  1.0
  Tm  Tm5  1  0.82094861  0.71961697  0.54056558  1.0
  Tm  Tm6  1  0.17905139  0.71961697  0.89866736  1.0
  Tm  Tm7  1  0.82094861  0.28038303  0.10133264  1.0
  Tm  Tm8  1  0.32424015  0.63776674  0.31352459  1.0
  Tm  Tm9  1  0.67575985  0.36223326  0.68647541  1.0
  Tm  Tm10  1  0.32424015  0.01071556  0.68647541  1.0
  Tm  Tm11  1  0.67575985  0.98928444  0.31352459  1.0
  Zn  Zn12  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co13  1  0.34516709  1.00000000  0.34516709  1.0
  Co  Co14  1  0.65483291  0.00000000  0.65483291  1.0
  Co  Co15  1  0.11404878  0.61404878  0.50000000  1.0
  Co  Co16  1  0.88595122  0.38595122  0.50000000  1.0
  Sb  Sb17  1  0.50000000  0.50000000  0.00000000  1.0

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