Ho5Er3(TcB6)4

High-Entropy Materials HEA

MP-ID: mp-3294987 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho5Er3(TcB6)4

MP-ID

mp-3294987

Elements

Sites

Density

8.5824

g/cm³

Volume

382.68

Å³

Cell a

3.6575

Cell b

9.1145

Cell c

11.4795

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
20.97	4.2357	2.5	(0,2,1)
20.97	4.2357	2.5	(0,2,-1)
24.34	3.6575	100.0	(1,0,0)
24.95	3.5691	1.2	(0,2,2)
24.95	3.5691	1.2	(0,2,-2)
25.24	3.5282	1.7	(0,1,3)
25.24	3.5282	1.7	(0,1,-3)
30.43	2.9370	19.0	(0,3,1)
30.43	2.9370	19.1	(0,3,-1)
30.50	2.9305	18.0	(0,2,3)
30.50	2.9305	18.0	(0,2,-3)
31.17	2.8699	25.5	(0,0,4)
32.34	2.7683	2.7	(1,2,1)
32.34	2.7683	2.7	(1,2,-1)
32.71	2.7374	13.0	(0,1,4)
32.71	2.7374	13.1	(0,1,-4)
33.37	2.6852	12.7	(0,3,2)
33.37	2.6852	12.7	(0,3,-2)
35.13	2.5544	1.3	(1,2,2)
35.13	2.5544	1.3	(1,2,-2)
35.35	2.5393	1.9	(1,1,3)
35.35	2.5393	1.8	(1,1,-3)
37.81	2.3794	4.7	(0,3,3)
37.81	2.3794	4.6	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.75122

eV/atom

Energy/atom

-15.92773

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9277

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

3.1386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3297

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294987

Reference Citation

The crystal structure and related material properties of Ho5Er3(TcB6)4 were obtained from the Materials Project database (MP-ID: mp-3294987, 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_Ho5Er3(TcB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65752708
_cell_length_b   9.11445780
_cell_length_c   11.47948724
_cell_angle_alpha   89.99987599
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Er3(TcB6)4
_chemical_formula_sum   'Ho5 Er3 Tc4 B24'
_cell_volume   382.68450606
_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
  Ho  Ho0  1  0.50000000  0.32385663  0.41453159  1.0
  Ho  Ho1  1  0.50000000  0.67616016  0.58560490  1.0
  Ho  Ho2  1  0.50000000  0.17606057  0.91435431  1.0
  Ho  Ho3  1  0.50000000  0.82390898  0.08556853  1.0
  Ho  Ho4  1  0.50000000  0.44256166  0.13110586  1.0
  Er  Er5  1  0.50000000  0.55757640  0.86843159  1.0
  Er  Er6  1  0.50000000  0.05755363  0.63129334  1.0
  Er  Er7  1  0.50000000  0.94249450  0.36883200  1.0
  Tc  Tc8  1  0.50000000  0.13861870  0.17995134  1.0
  Tc  Tc9  1  0.50000000  0.86102877  0.82001871  1.0
  Tc  Tc10  1  0.50000000  0.36098561  0.67965872  1.0
  Tc  Tc11  1  0.50000000  0.63923562  0.32050687  1.0
  B  B12  1  0.00000000  0.09901941  0.47244968  1.0
  B  B13  1  0.00000000  0.90103369  0.52768057  1.0
  B  B14  1  0.00000000  0.40064107  0.97189891  1.0
  B  B15  1  0.00000000  0.59972347  0.02734764  1.0
  B  B16  1  0.00000000  0.13044024  0.31481985  1.0
  B  B17  1  0.00000000  0.86946050  0.68525658  1.0
  B  B18  1  0.00000000  0.36938553  0.81461139  1.0
  B  B19  1  0.00000000  0.63099643  0.18550237  1.0
  B  B20  1  0.00000000  0.05325006  0.06721606  1.0
  B  B21  1  0.00000000  0.94640834  0.93273695  1.0
  B  B22  1  0.00000000  0.44646625  0.56722137  1.0
  B  B23  1  0.00000000  0.55362416  0.43293687  1.0
  B  B24  1  0.00000000  0.48240537  0.28863432  1.0
  B  B25  1  0.00000000  0.51778391  0.71156904  1.0
  B  B26  1  0.00000000  0.01785772  0.78837707  1.0
  B  B27  1  0.00000000  0.98202520  0.21171613  1.0
  B  B28  1  0.00000000  0.24898444  0.08160681  1.0
  B  B29  1  0.00000000  0.75049971  0.91828977  1.0
  B  B30  1  0.00000000  0.25042717  0.58159793  1.0
  B  B31  1  0.00000000  0.74967168  0.41852113  1.0
  B  B32  1  0.00000000  0.29167619  0.23548088  1.0
  B  B33  1  0.00000000  0.70800623  0.76457156  1.0
  B  B34  1  0.00000000  0.20796404  0.73532466  1.0
  B  B35  1  0.00000000  0.79220597  0.26477568  1.0

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