Ho7Er(FeB6)4

High-Entropy Materials HEA

MP-ID: mp-3292438 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho7Er(FeB6)4

MP-ID

mp-3292438

Elements

Sites

Density

8.2247

g/cm³

Volume

364.35

Å³

Cell a

3.5303

Cell b

9.0520

Cell c

11.4016

α Angle

89.99

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
12.48	7.0901	2.7	(0,1,1)
12.49	7.0887	2.8	(0,1,-1)
15.54	5.7008	1.8	(0,0,2)
18.39	4.8243	1.7	(0,1,2)
18.39	4.8234	1.7	(0,1,-2)
21.12	4.2070	9.6	(0,2,1)
21.12	4.2064	9.6	(0,2,-1)
25.12	3.5450	1.9	(0,2,2)
25.13	3.5444	1.8	(0,2,-2)
25.23	3.5303	100.0	(1,0,0)
25.42	3.5045	4.8	(0,1,3)
25.42	3.5040	4.7	(0,1,-3)
29.77	3.0014	1.5	(1,0,2)
30.65	2.9171	22.4	(0,3,1)
30.65	2.9168	22.6	(0,3,-1)
30.72	2.9108	22.7	(0,2,3)
30.72	2.9102	22.6	(0,2,-3)
31.38	2.8504	32.8	(0,0,4)
31.40	2.8490	1.6	(1,1,2)
31.40	2.8488	1.6	(1,1,-2)
32.94	2.7190	12.2	(0,1,4)
32.95	2.7186	12.3	(0,1,-4)
33.13	2.7043	8.7	(1,2,1)
33.13	2.7041	8.7	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.63913

eV/atom

Energy/atom

-14.47415

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4742

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

3.2297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

1.4092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3302

smaller = more stable mixing

VEC

5.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292438

Reference Citation

The crystal structure and related material properties of Ho7Er(FeB6)4 were obtained from the Materials Project database (MP-ID: mp-3292438, 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_Ho7Er(FeB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53026368
_cell_length_b   9.05197077
_cell_length_c   11.40160262
_cell_angle_alpha   89.98863720
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho7Er(FeB6)4
_chemical_formula_sum   'Ho7 Er1 Fe4 B24'
_cell_volume   364.34782326
_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  0.00000000  0.82415088  0.08530440  1.0
  Ho  Ho1  1  0.00000000  0.17592669  0.91452382  1.0
  Ho  Ho2  1  0.00000000  0.32384088  0.41481182  1.0
  Ho  Ho3  1  0.00000000  0.67616399  0.58539914  1.0
  Ho  Ho4  1  0.00000000  0.44311323  0.12913597  1.0
  Ho  Ho5  1  0.00000000  0.55691910  0.87074337  1.0
  Ho  Ho6  1  0.00000000  0.94310955  0.37098498  1.0
  Er  Er7  1  0.00000000  0.05693391  0.62921699  1.0
  Fe  Fe8  1  0.00000000  0.13831061  0.17934468  1.0
  Fe  Fe9  1  0.00000000  0.86195744  0.82050351  1.0
  Fe  Fe10  1  0.00000000  0.63834624  0.32090455  1.0
  Fe  Fe11  1  0.00000000  0.36124652  0.67917933  1.0
  B  B12  1  0.50000000  0.05432387  0.06817997  1.0
  B  B13  1  0.50000000  0.94580727  0.93163546  1.0
  B  B14  1  0.50000000  0.55428634  0.43190685  1.0
  B  B15  1  0.50000000  0.44539351  0.56818995  1.0
  B  B16  1  0.50000000  0.24591349  0.08160269  1.0
  B  B17  1  0.50000000  0.75420755  0.91830584  1.0
  B  B18  1  0.50000000  0.74601860  0.41852665  1.0
  B  B19  1  0.50000000  0.25351856  0.58161656  1.0
  B  B20  1  0.50000000  0.28911055  0.23358877  1.0
  B  B21  1  0.50000000  0.71109498  0.76635434  1.0
  B  B22  1  0.50000000  0.78916162  0.26657291  1.0
  B  B23  1  0.50000000  0.21040910  0.73339648  1.0
  B  B24  1  0.50000000  0.13255530  0.31390509  1.0
  B  B25  1  0.50000000  0.86781818  0.68602864  1.0
  B  B26  1  0.50000000  0.63270052  0.18624377  1.0
  B  B27  1  0.50000000  0.36717569  0.81366622  1.0
  B  B28  1  0.50000000  0.48624909  0.28834763  1.0
  B  B29  1  0.50000000  0.51363368  0.71162096  1.0
  B  B30  1  0.50000000  0.98621275  0.21174973  1.0
  B  B31  1  0.50000000  0.01410390  0.78797368  1.0
  B  B32  1  0.50000000  0.10989848  0.47011786  1.0
  B  B33  1  0.50000000  0.89036622  0.53052093  1.0
  B  B34  1  0.50000000  0.61070664  0.03036339  1.0
  B  B35  1  0.50000000  0.38931610  0.96953304  1.0

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