Tm2Pa(Ga2Co3)3

High-Entropy Materials HEA

MP-ID: mp-3296682 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Tm2Pa(Ga2Co3)3

MP-ID

mp-3296682

Elements

Sites

Density

9.5390

g/cm³

Volume

264.19

Å³

Cell a

4.0577

Cell b

8.6708

Cell c

8.6708

α Angle

60.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.79	7.5091	7.3	(0,1,-1,1)
11.79	7.5091	14.6	(0,0,0,1)
20.49	4.3354	16.4	(0,1,-1,2)
20.49	4.3354	8.2	(0,1,-1,-1)
21.90	4.0577	1.5	(1,0,-1,0)
24.94	3.5698	28.6	(1,1,-2,1)
24.94	3.5698	57.2	(1,0,-1,1)
30.17	2.9625	6.5	(1,1,-2,2)
30.17	2.9625	3.2	(1,1,-2,-1)
32.49	2.7558	50.0	(1,2,-3,2)
32.49	2.7558	100.0	(1,0,-1,2)
35.88	2.5030	31.7	(0,3,-3,3)
35.88	2.5030	63.5	(0,0,0,3)
38.72	2.3257	26.8	(1,2,-3,3)
38.72	2.3257	26.8	(1,3,-4,2)
38.72	2.3257	53.6	(1,1,-2,3)
38.72	2.3257	53.6	(1,-1,0,2)
41.67	2.1677	85.0	(0,2,-2,4)
41.67	2.1677	42.5	(0,2,-2,-2)
42.43	2.1303	33.8	(1,3,-4,3)
42.43	2.1303	67.6	(1,0,-1,3)
43.45	2.0826	1.7	(0,1,-1,-3)
44.67	2.0288	89.0	(2,0,-2,0)
46.36	1.9586	1.1	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.33987

eV/atom

Energy/atom

-18.94336

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9434

eV/atom

Volume/atom

14.68

Å³

c/a Ratio

2.1369

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1578

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

13.0861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2016

smaller = more stable mixing

VEC

7.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.915

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296682

Reference Citation

The crystal structure and related material properties of Tm2Pa(Ga2Co3)3 were obtained from the Materials Project database (MP-ID: mp-3296682, 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…

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Raw CIF Data

# generated using pymatgen
data_Tm2Pa(Ga2Co3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05764529
_cell_length_b   8.67076927
_cell_length_c   8.67077026
_cell_angle_alpha   59.99941581
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Pa(Ga2Co3)3
_chemical_formula_sum   'Tm2 Pa1 Ga6 Co9'
_cell_volume   264.19066227
_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  0.50000000  0.33332314  0.33334939  1.0
  Tm  Tm1  1  0.50000000  0.66665061  0.66667686  1.0
  Pa  Pa2  1  0.00000000  0.00001231  0.99998769  1.0
  Ga  Ga3  1  0.00000000  0.49917053  0.50082947  1.0
  Ga  Ga4  1  0.00000000  0.50074146  0.99997467  1.0
  Ga  Ga5  1  0.00000000  0.00002533  0.49925854  1.0
  Ga  Ga6  1  0.50000000  0.71338572  0.28661428  1.0
  Ga  Ga7  1  0.50000000  0.28659329  0.99996236  1.0
  Ga  Ga8  1  0.50000000  0.00003764  0.71340671  1.0
  Co  Co9  1  0.00000000  0.17363109  0.17871717  1.0
  Co  Co10  1  0.00000000  0.17872189  0.64763283  1.0
  Co  Co11  1  0.00000000  0.64761387  0.17366499  1.0
  Co  Co12  1  0.00000000  0.82128283  0.82636891  1.0
  Co  Co13  1  0.00000000  0.35236717  0.82127811  1.0
  Co  Co14  1  0.00000000  0.82633501  0.35238613  1.0
  Co  Co15  1  0.50000000  0.29483930  0.70516070  1.0
  Co  Co16  1  0.50000000  0.70516955  0.00000074  1.0
  Co  Co17  1  0.50000000  0.99999926  0.29483045  1.0

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