Tm12ZnCo4Pb

High-Entropy Materials HEA

MP-ID: mp-3292558 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm12ZnCo4Pb

MP-ID

mp-3292558

Elements

Sites

Density

9.9781

g/cm³

Volume

421.96

Å³

Cell a

8.1877

Cell b

8.1877

Cell c

8.1877

α Angle

110.02

β Angle

111.27

γ Angle

107.15

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
13.11	6.7545	1.1	(1,0,-1)
23.13	3.8449	1.7	(2,-1,-1)
23.32	3.8142	1.7	(2,-1,0)
26.61	3.3496	6.6	(2,0,0)
27.07	3.2937	2.6	(2,-2,0)
29.15	3.0637	7.1	(2,1,-2)
29.20	3.0585	11.3	(2,1,-1)
29.99	2.9795	22.2	(2,-1,-2)
30.14	2.9647	2.8	(2,-2,-1)
30.43	2.9371	1.2	(2,-1,1)
30.54	2.9275	23.0	(2,-2,1)
32.85	2.7268	100.0	(3,-1,-1)
35.14	2.5536	40.5	(3,0,-1)
35.46	2.5312	38.2	(3,-1,-2)
35.80	2.5079	1.6	(3,-1,0)
35.86	2.5042	16.3	(3,-2,-1)
36.07	2.4901	21.2	(3,-2,0)
36.98	2.4308	14.5	(2,2,-2)
38.34	2.3476	9.0	(2,-2,-2)
38.98	2.3108	18.5	(2,-2,2)
39.52	2.2805	3.5	(3,1,-2)
40.39	2.2331	4.9	(3,0,0)
41.85	2.1586	5.4	(3,1,-3)
42.78	2.1140	4.0	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.28236

eV/atom

Energy/atom

-30.25931

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2593

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4217

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001000

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

14.1957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3354

smaller = more stable mixing

VEC

11.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.909

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292558

Reference Citation

The crystal structure and related material properties of Tm12ZnCo4Pb were obtained from the Materials Project database (MP-ID: mp-3292558, 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_Tm12ZnCo4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18768344
_cell_length_b   8.18768330
_cell_length_c   8.18768305
_cell_angle_alpha   110.01936262
_cell_angle_beta   111.27054323
_cell_angle_gamma   107.15095182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12ZnCo4Pb
_chemical_formula_sum   'Tm12 Zn1 Co4 Pb1'
_cell_volume   421.96392594
_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  0.28675035  0.18306688  0.46981722  1.0
  Tm  Tm1  1  0.71324965  0.81693312  0.53018278  1.0
  Tm  Tm2  1  0.28675035  0.81693312  0.10368247  1.0
  Tm  Tm3  1  0.71324965  0.18306688  0.89631753  1.0
  Tm  Tm4  1  0.61832454  0.31400383  0.30432071  1.0
  Tm  Tm5  1  0.38167546  0.68599617  0.69567929  1.0
  Tm  Tm6  1  0.00968312  0.31400383  0.69567929  1.0
  Tm  Tm7  1  0.99031688  0.68599617  0.30432071  1.0
  Tm  Tm8  1  0.22090615  0.42729105  0.20638490  1.0
  Tm  Tm9  1  0.77909385  0.57270895  0.79361510  1.0
  Tm  Tm10  1  0.22090615  0.01452126  0.79361510  1.0
  Tm  Tm11  1  0.77909385  0.98547874  0.20638490  1.0
  Zn  Zn12  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co13  1  0.00000000  0.38008421  0.38008421  1.0
  Co  Co14  1  1.00000000  0.61991579  0.61991579  1.0
  Co  Co15  1  0.38809575  0.88809575  0.50000000  1.0
  Co  Co16  1  0.61190425  0.11190425  0.50000000  1.0
  Pb  Pb17  1  0.50000000  0.50000000  0.00000000  1.0

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