TmCo4B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102752 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TmCo4B

MP-ID

mp-1102752

Elements

Sites

Density

9.4909

g/cm³

Volume

145.39

Å³

Cell a

4.9587

Cell b

4.9587

Cell c

6.8273

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
20.68	4.2944	21.3	(1,0,-1,0)
26.10	3.4136	4.7	(0,0,0,2)
33.54	2.6722	100.0	(1,0,-1,2)
36.23	2.4794	11.9	(1,-2,1,0)
36.23	2.4794	23.7	(2,-1,-1,0)
38.64	2.3305	9.2	(2,-1,-1,1)
39.60	2.2758	9.4	(0,0,0,3)
42.08	2.1472	51.3	(2,-2,0,0)
42.08	2.1472	25.6	(2,0,-2,0)
44.22	2.0483	4.4	(2,-2,0,1)
44.22	2.0483	2.2	(2,0,-2,1)
45.09	2.0109	5.7	(1,0,-1,3)
45.20	2.0061	34.9	(1,-2,1,2)
45.20	2.0061	69.7	(2,-1,-1,2)
53.70	1.7068	14.1	(0,0,0,4)
56.71	1.6231	3.7	(3,-1,-2,0)
58.16	1.5861	4.1	(1,-1,0,4)
58.16	1.5861	2.0	(1,0,-1,4)
59.16	1.5618	3.1	(2,-2,0,3)
59.16	1.5618	1.5	(2,0,-2,3)
63.46	1.4659	21.2	(3,-2,-1,2)
63.46	1.4659	10.6	(3,-1,-2,2)
65.17	1.4315	4.3	(3,-3,0,0)
65.17	1.4315	2.1	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.30735

eV/atom

Energy/atom

-6.92327

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-6.9233

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.3768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3479

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.050540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2535

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.740

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (2)

aaaezeyy aaaezpxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102752

Reference Citation

The crystal structure and related material properties of TmCo4B were obtained from the Materials Project database (MP-ID: mp-1102752, 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_TmCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95873297
_cell_length_b   4.95873347
_cell_length_c   6.82728900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCo4B
_chemical_formula_sum   'Tm2 Co8 B2'
_cell_volume   145.38526530
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.33333300  0.66666600  0.00000000  1.0
  Co  Co3  1  0.66666700  0.33333400  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.28830500  1.0
  Co  Co5  1  0.50000000  0.50000000  0.28830500  1.0
  Co  Co6  1  0.00000000  0.50000000  0.28830500  1.0
  Co  Co7  1  0.50000000  0.00000000  0.71169500  1.0
  Co  Co8  1  0.50000000  0.50000000  0.71169500  1.0
  Co  Co9  1  0.00000000  0.50000000  0.71169500  1.0
  B  B10  1  0.33333300  0.66666600  0.50000000  1.0
  B  B11  1  0.66666700  0.33333400  0.50000000  1.0

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