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HEAS Data Platform · Materials Science Database

TmPaCoNi

High-Entropy Materials HEA

MP-ID: mp-3248143 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TmPaCoNi
MP-ID
mp-3248143
Elements
4
Sites
4
Density
11.4857
g/cm³
Volume
74.83
ų
Cell a
5.8715
Å
Cell b
5.8715
Å
Cell c
3.7952
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
145.11
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.82 5.6015 9.6 (1,-1,0)
23.44 3.7952 2.0 (0,0,1)
26.54 3.3582 20.3 (1,0,0)
28.41 3.1419 61.1 (1,-1,1)
31.95 2.8007 49.7 (2,-2,0)
35.03 2.5615 43.7 (2,-1,0)
35.70 2.5150 100.0 (1,0,1)
40.01 2.2535 7.6 (2,-2,1)
42.58 2.1231 63.3 (2,-1,1)
47.94 1.8976 23.6 (0,0,2)
48.14 1.8902 1.8 (2,-3,0)
48.14 1.8902 1.8 (3,-2,0)
48.77 1.8672 2.7 (3,-3,0)
50.80 1.7973 1.0 (1,-1,2)
51.95 1.7600 18.6 (1,1,0)
54.21 1.6919 23.6 (3,-2,1)
54.79 1.6754 17.4 (3,-3,1)
55.63 1.6521 6.0 (1,0,2)
58.78 1.5710 17.8 (2,-2,2)
60.27 1.5355 8.0 (0,2,1)
60.27 1.5355 8.0 (2,0,1)
60.74 1.5248 18.3 (2,-1,2)
62.31 1.4902 14.9 (3,-1,0)
63.90 1.4569 5.8 (3,-4,0)
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Energy Properties

Formation Energy/atom
-0.38529
eV/atom
Energy/atom
-34.68355
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.6836
eV/atom
Volume/atom
18.71
ų
c/a Ratio
0.6464

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.590%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2748
smaller = more stable mixing
VEC
10.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcuyp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248143
Reference Citation

The crystal structure and related material properties of TmPaCoNi were obtained from the Materials Project database (MP-ID: mp-3248143, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TmPaCoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87145423
_cell_length_b   5.87145467
_cell_length_c   3.79519183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.11354895
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmPaCoNi
_chemical_formula_sum   'Tm1 Pa1 Co1 Ni1'
_cell_volume   74.83153294
_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  0.14802746  0.85197254  0.00000000  1.0
  Pa  Pa1  1  0.88208514  0.11791486  0.50000000  1.0
  Co  Co2  1  0.40281738  0.59718262  0.00000000  1.0
  Ni  Ni3  1  0.56707002  0.43292998  0.50000000  1.0
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