TmLu(FeCo)2

High-Entropy Materials HEA

MP-ID: mp-3249456 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TmLu(FeCo)2

MP-ID

mp-3249456

Elements

Sites

Density

10.3700

g/cm³

Volume

91.83

Å³

Cell a

5.0300

Cell b

5.0300

Cell c

5.0300

α Angle

118.68

β Angle

118.48

γ Angle

92.48

Space Group

Imm2

Point Group

mm2

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
21.48	4.1370	31.8	(0,1,-1)
21.52	4.1290	12.1	(0,1,0)
21.52	4.1290	12.1	(1,0,-1)
34.87	2.5726	34.1	(1,-1,1)
34.98	2.5649	36.3	(1,-1,-1)
35.73	2.5127	33.0	(0,2,-1)
35.73	2.5127	99.1	(1,1,0)
41.35	2.1835	73.8	(1,-2,1)
41.35	2.1835	24.6	(2,-1,0)
41.42	2.1799	100.0	(0,1,1)
42.76	2.1145	40.5	(1,2,-2)
42.79	2.1134	24.8	(1,2,-1)
42.79	2.1134	24.8	(2,1,-2)
43.76	2.0685	10.4	(0,2,-2)
43.76	2.0685	10.4	(2,0,0)
43.85	2.0645	8.1	(0,2,0)
43.85	2.0645	8.1	(2,0,-2)
50.23	1.8164	1.3	(0,0,2)
50.23	1.8164	1.3	(2,-2,0)
52.61	1.7395	1.1	(2,2,-2)
55.16	1.6652	3.0	(1,-2,2)
55.32	1.6605	1.1	(1,-2,-1)
55.32	1.6605	1.1	(2,-1,-2)
56.34	1.6330	4.4	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.19336

eV/atom

Energy/atom

-21.60939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6094

eV/atom

Volume/atom

15.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3416

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.069060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

45.1907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2813

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249456

Reference Citation

The crystal structure and related material properties of TmLu(FeCo)2 were obtained from the Materials Project database (MP-ID: mp-3249456, 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_TmLu(FeCo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03002091
_cell_length_b   5.03002230
_cell_length_c   5.03002135
_cell_angle_alpha   118.68316626
_cell_angle_beta   118.47871827
_cell_angle_gamma   92.47605336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu(FeCo)2
_chemical_formula_sum   'Tm1 Lu1 Fe2 Co2'
_cell_volume   91.82715322
_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  0.12152884  0.87152884  0.25000000  1.0
  Lu  Lu1  1  0.87821611  0.12821611  0.75000000  1.0
  Fe  Fe2  1  0.50030224  0.50017163  0.49987040  1.0
  Fe  Fe3  1  0.50030224  0.00043284  0.00012960  1.0
  Co  Co4  1  0.49979561  0.49982578  0.99996983  1.0
  Co  Co5  1  0.99985696  0.49982578  0.50003017  1.0

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