Tb2Tm2Fe13Co

高熵材料 HEA

MP-ID: mp-3294046 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb2Tm2Fe13Co

MP-ID

mp-3294046

Elements

Sites

Density

8.7669

g/cm³

Volume

272.87

Å³

Cell a

5.1411

Cell b

5.1411

Cell c

12.2850

α Angle

77.92

β Angle

77.92

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
7.42	11.9211	6.4	(0,0,1)
14.86	5.9605	1.2	(0,0,2)
20.10	4.4182	8.9	(1,0,0)
22.31	3.9855	1.9	(1,1,2)
22.37	3.9737	6.5	(0,0,3)
28.29	3.1546	3.3	(1,1,-2)
32.10	2.7882	14.1	(0,1,-3)
32.10	2.7882	28.2	(1,1,4)
34.15	2.6257	25.3	(1,1,-3)
34.90	2.5706	17.1	(1,2,1)
34.90	2.5706	34.2	(1,-1,0)
35.73	2.5128	1.4	(2,1,0)
38.13	2.3604	1.1	(2,1,-1)
38.47	2.3403	2.9	(1,0,-4)
40.60	2.2219	33.6	(2,0,1)
40.72	2.2157	6.9	(1,1,-4)
40.85	2.2091	4.7	(0,2,0)
40.85	2.2091	2.4	(2,0,0)
41.82	2.1602	4.9	(2,2,0)
41.85	2.1583	100.0	(2,1,-2)
42.53	2.1256	2.6	(2,0,-1)
44.39	2.0408	3.6	(0,2,3)
44.39	2.0408	1.8	(2,0,3)
45.40	1.9976	1.4	(1,0,-5)

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Energy Properties

Formation Energy/atom

-0.05120

eV/atom

Energy/atom

-18.56805

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5681

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

2.3896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.3216

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.114790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.722

Element Family

3d-TM

Solute Fraction

0.278

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8839

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3485

J/mol·K

Ω Parameter

81.9206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2763

smaller = more stable mixing

VEC

8.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6376

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294046

Reference Citation

The crystal structure and related material properties of Tb2Tm2Fe13Co were obtained from the Materials Project database (MP-ID: mp-3294046, 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_Tb2Tm2Fe13Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14110244
_cell_length_b   5.14110334
_cell_length_c   12.28502831
_cell_angle_alpha   77.92203159
_cell_angle_beta   77.92202764
_cell_angle_gamma   59.99999798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Tm2Fe13Co
_chemical_formula_sum   'Tb2 Tm2 Fe13 Co1'
_cell_volume   272.87138292
_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
  Tb  Tb0  1  0.94705962  0.94705962  0.15882114  1.0
  Tb  Tb1  1  0.05294038  0.05294038  0.84117886  1.0
  Tm  Tm2  1  0.84994582  0.84994582  0.45015954  1.0
  Tm  Tm3  1  0.15005418  0.15005418  0.54984046  1.0
  Fe  Fe4  1  0.72215194  0.72215194  0.83354417  1.0
  Fe  Fe5  1  0.27784806  0.27784806  0.16645583  1.0
  Fe  Fe6  1  0.61144563  0.61144563  0.16566211  1.0
  Fe  Fe7  1  0.38855437  0.38855437  0.83433789  1.0
  Fe  Fe8  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe9  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe11  1  0.39007691  0.39007691  0.33033410  1.0
  Fe  Fe12  1  0.88951208  0.39007691  0.33033410  1.0
  Fe  Fe13  1  0.39007691  0.88951208  0.33033410  1.0
  Fe  Fe14  1  0.60992309  0.60992309  0.66966590  1.0
  Fe  Fe15  1  0.11048792  0.60992309  0.66966590  1.0
  Fe  Fe16  1  0.60992309  0.11048792  0.66966590  1.0
  Co  Co17  1  0.50000000  0.50000000  0.50000000  1.0

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