Zn10Fe(B4Rh9)2

High-Entropy Materials HEA

MP-ID: mp-652101 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Zn10Fe(B4Rh9)2

MP-ID

mp-652101

Elements

Sites

Density

9.5464

g/cm³

Volume

921.46

Å³

Cell a

17.8958

Cell b

17.8958

Cell c

2.8773

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.06	8.0032	1.8	(2,1,0)
20.46	4.3404	1.1	(4,1,0)
21.06	4.2181	2.9	(3,3,0)
28.21	3.1636	2.9	(4,4,0)
29.96	2.9826	5.0	(6,0,0)
30.38	2.9421	1.5	(6,1,0)
31.08	2.8773	28.6	(0,0,1)
31.62	2.8296	1.6	(6,2,0)
32.02	2.7949	9.9	(5,4,0)
33.08	2.7076	2.4	(2,1,1)
33.59	2.6677	2.5	(6,3,0)
34.24	2.6192	2.6	(2,2,1)
35.47	2.5308	2.0	(7,1,0)
36.20	2.4817	12.2	(6,4,0)
36.55	2.4582	37.5	(7,2,0)
37.15	2.4200	10.2	(4,0,1)
37.50	2.3982	16.3	(4,1,1)
37.85	2.3769	45.9	(3,3,1)
40.21	2.2425	3.0	(4,3,1)
40.32	2.2370	22.3	(8,0,0)
40.54	2.2251	8.9	(5,1,1)
40.65	2.2197	100.0	(7,4,0)
41.51	2.1752	6.2	(5,2,1)
42.47	2.1286	10.9	(4,4,1)

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Energy Properties

Formation Energy/atom

-0.39783

eV/atom

Energy/atom

-5.99405

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-5.9941

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

0.1608

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.7449

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.486

Element Family

4d-TM

Solute Fraction

0.514

Interstitial Fraction

0.216

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1329

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4186

J/mol·K

Ω Parameter

1.2411

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2651

smaller = more stable mixing

VEC

8.486

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.905

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8172

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecndo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-652101

Reference Citation

The crystal structure and related material properties of Zn10Fe(B4Rh9)2 were obtained from the Materials Project database (MP-ID: mp-652101, 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_Zn10Fe(B4Rh9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.89576500
_cell_length_b   17.89576500
_cell_length_c   2.87724900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn10Fe(B4Rh9)2
_chemical_formula_sum   'Zn20 Fe2 B16 Rh36'
_cell_volume   921.46317534
_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
  Zn  Zn0  1  0.70912800  0.79087200  0.50000000  1.0
  Zn  Zn1  1  0.20912800  0.70912800  0.50000000  1.0
  Zn  Zn2  1  0.96812400  0.81217300  0.50000000  1.0
  Zn  Zn3  1  0.16898100  0.33101900  0.50000000  1.0
  Zn  Zn4  1  0.44974700  0.94974700  0.50000000  1.0
  Zn  Zn5  1  0.33101900  0.83101900  0.50000000  1.0
  Zn  Zn6  1  0.94974700  0.55025300  0.50000000  1.0
  Zn  Zn7  1  0.66898100  0.16898100  0.50000000  1.0
  Zn  Zn8  1  0.05025300  0.44974700  0.50000000  1.0
  Zn  Zn9  1  0.46812400  0.68782700  0.50000000  1.0
  Zn  Zn10  1  0.53187600  0.31217400  0.50000000  1.0
  Zn  Zn11  1  0.79087200  0.29087200  0.50000000  1.0
  Zn  Zn12  1  0.83101900  0.66898100  0.50000000  1.0
  Zn  Zn13  1  0.03187600  0.18782700  0.50000000  1.0
  Zn  Zn14  1  0.18782700  0.96812400  0.50000000  1.0
  Zn  Zn15  1  0.68782700  0.53187600  0.50000000  1.0
  Zn  Zn16  1  0.29087200  0.20912800  0.50000000  1.0
  Zn  Zn17  1  0.55025300  0.05025300  0.50000000  1.0
  Zn  Zn18  1  0.81217300  0.03187600  0.50000000  1.0
  Zn  Zn19  1  0.31217400  0.46812400  0.50000000  1.0
  Fe  Fe20  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe21  1  0.00000000  0.00000000  0.50000000  1.0
  B  B22  1  0.87563800  0.16623100  0.50000000  1.0
  B  B23  1  0.66627200  0.96137400  0.50000000  1.0
  B  B24  1  0.03862600  0.66627200  0.50000000  1.0
  B  B25  1  0.33376900  0.62436200  0.50000000  1.0
  B  B26  1  0.96137400  0.33372800  0.50000000  1.0
  B  B27  1  0.83372800  0.46137400  0.50000000  1.0
  B  B28  1  0.12436200  0.83376900  0.50000000  1.0
  B  B29  1  0.66623100  0.37563800  0.50000000  1.0
  B  B30  1  0.33372800  0.03862600  0.50000000  1.0
  B  B31  1  0.62436200  0.66623100  0.50000000  1.0
  B  B32  1  0.53862600  0.83372800  0.50000000  1.0
  B  B33  1  0.83376900  0.87563800  0.50000000  1.0
  B  B34  1  0.16627200  0.53862600  0.50000000  1.0
  B  B35  1  0.16623100  0.12436200  0.50000000  1.0
  B  B36  1  0.46137400  0.16627200  0.50000000  1.0
  B  B37  1  0.37563800  0.33376900  0.50000000  1.0
  Rh  Rh38  1  0.91260300  0.25498900  0.00000000  1.0
  Rh  Rh39  1  0.58739700  0.75498900  0.00000000  1.0
  Rh  Rh40  1  0.17390200  0.45210800  0.00000000  1.0
  Rh  Rh41  1  0.66047500  0.28922300  0.00000000  1.0
  Rh  Rh42  1  0.06685000  0.90206500  0.00000000  1.0
  Rh  Rh43  1  0.43315000  0.40206500  0.00000000  1.0
  Rh  Rh44  1  0.41768500  0.08231500  0.00000000  1.0
  Rh  Rh45  1  0.41260300  0.24501100  0.00000000  1.0
  Rh  Rh46  1  0.21077700  0.83952500  0.00000000  1.0
  Rh  Rh47  1  0.28922300  0.33952500  0.00000000  1.0
  Rh  Rh48  1  0.24501100  0.58739700  0.00000000  1.0
  Rh  Rh49  1  0.04789200  0.32609800  0.00000000  1.0
  Rh  Rh50  1  0.08231500  0.58231500  0.00000000  1.0
  Rh  Rh51  1  0.95210800  0.67390200  0.00000000  1.0
  Rh  Rh52  1  0.54789200  0.17390200  0.00000000  1.0
  Rh  Rh53  1  0.09793500  0.06685000  0.00000000  1.0
  Rh  Rh54  1  0.93315000  0.09793500  0.00000000  1.0
  Rh  Rh55  1  0.78922300  0.16047500  0.00000000  1.0
  Rh  Rh56  1  0.32609800  0.95210800  0.00000000  1.0
  Rh  Rh57  1  0.67390200  0.04789200  0.00000000  1.0
  Rh  Rh58  1  0.16047500  0.21077700  0.00000000  1.0
  Rh  Rh59  1  0.59793500  0.43315000  0.00000000  1.0
  Rh  Rh60  1  0.74501100  0.91260300  0.00000000  1.0
  Rh  Rh61  1  0.08739700  0.74501100  0.00000000  1.0
  Rh  Rh62  1  0.82609800  0.54789200  0.00000000  1.0
  Rh  Rh63  1  0.71077700  0.66047500  0.00000000  1.0
  Rh  Rh64  1  0.83952500  0.78922300  0.00000000  1.0
  Rh  Rh65  1  0.25498900  0.08739700  0.00000000  1.0
  Rh  Rh66  1  0.58231500  0.91768500  0.00000000  1.0
  Rh  Rh67  1  0.91768500  0.41768500  0.00000000  1.0
  Rh  Rh68  1  0.75498900  0.41260300  0.00000000  1.0
  Rh  Rh69  1  0.90206500  0.93315000  0.00000000  1.0
  Rh  Rh70  1  0.40206500  0.56685000  0.00000000  1.0
  Rh  Rh71  1  0.33952500  0.71077700  0.00000000  1.0
  Rh  Rh72  1  0.45210800  0.82609800  0.00000000  1.0
  Rh  Rh73  1  0.56685000  0.59793500  0.00000000  1.0

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