YbHo6FeCl12

High-Entropy Materials HEA

MP-ID: mp-3292279 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

YbHo6FeCl12

MP-ID

mp-3292279

Elements

Sites

Density

5.0208

g/cm³

Volume

543.69

Å³

Cell a

8.6570

Cell b

8.6570

Cell c

8.6570

α Angle

106.77

β Angle

106.77

γ Angle

106.77

Space Group

R-3

Point Group

-3

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
11.68	7.5769	47.2	(1,0,0)
12.74	6.9485	100.0	(1,0,-1)
17.32	5.1211	10.5	(1,-1,1)
17.32	5.1211	5.2	(1,1,-1)
21.56	4.1225	20.6	(2,-1,0)
21.56	4.1225	1.2	(2,0,-1)
22.16	4.0117	2.2	(2,-1,-1)
23.48	3.7884	13.5	(2,0,0)
25.64	3.4743	3.4	(2,0,-2)
26.80	3.3262	7.2	(1,2,-1)
26.80	3.3262	9.4	(2,1,-1)
27.44	3.2507	8.1	(1,1,1)
28.26	3.1581	30.2	(2,-1,-2)
28.26	3.1581	2.5	(2,1,-2)
30.36	2.9444	15.2	(2,0,1)
30.36	2.9444	2.4	(2,1,0)
32.51	2.7544	39.9	(1,-3,0)
32.51	2.7544	79.8	(3,0,-1)
33.74	2.6566	11.6	(3,-2,0)
34.14	2.6263	1.4	(2,-3,1)
34.14	2.6263	2.9	(3,-1,-2)
35.04	2.5606	2.5	(2,2,-2)
35.55	2.5256	1.3	(0,3,0)
35.55	2.5256	2.7	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.02045

eV/atom

Energy/atom

-18.12346

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1235

eV/atom

Volume/atom

27.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9262

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292279

Reference Citation

The crystal structure and related material properties of YbHo6FeCl12 were obtained from the Materials Project database (MP-ID: mp-3292279, 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_YbHo6FeCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65696416
_cell_length_b   8.65696571
_cell_length_c   8.65696458
_cell_angle_alpha   106.76832819
_cell_angle_beta   106.76833002
_cell_angle_gamma   106.76833855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHo6FeCl12
_chemical_formula_sum   'Yb1 Ho6 Fe1 Cl12'
_cell_volume   543.68799771
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.39398177  0.47766287  0.18541171  1.0
  Ho  Ho2  1  0.18541171  0.39398177  0.47766287  1.0
  Ho  Ho3  1  0.47766287  0.18541171  0.39398177  1.0
  Ho  Ho4  1  0.60601823  0.52233713  0.81458829  1.0
  Ho  Ho5  1  0.81458829  0.60601823  0.52233713  1.0
  Ho  Ho6  1  0.52233713  0.81458829  0.60601823  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl8  1  0.04378666  0.33990581  0.12504546  1.0
  Cl  Cl9  1  0.12504546  0.04378666  0.33990581  1.0
  Cl  Cl10  1  0.33990581  0.12504546  0.04378666  1.0
  Cl  Cl11  1  0.95621334  0.66009419  0.87495454  1.0
  Cl  Cl12  1  0.87495454  0.95621334  0.66009419  1.0
  Cl  Cl13  1  0.66009419  0.87495454  0.95621334  1.0
  Cl  Cl14  1  0.71873770  0.57248454  0.17794399  1.0
  Cl  Cl15  1  0.17794399  0.71873770  0.57248454  1.0
  Cl  Cl16  1  0.57248454  0.17794399  0.71873770  1.0
  Cl  Cl17  1  0.28126230  0.42751546  0.82205601  1.0
  Cl  Cl18  1  0.82205601  0.28126230  0.42751546  1.0
  Cl  Cl19  1  0.42751546  0.82205601  0.28126230  1.0

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