ZrFe12Si2B

High-Entropy Materials HEA

MP-ID: mp-653838 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

ZrFe12Si2B

MP-ID

mp-653838

Elements

Sites

Density

7.3099

g/cm³

Volume

752.68

Å³

Cell a

9.9253

Cell b

9.9253

Cell c

9.9253

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
10.92	8.1040	3.2	(1,0,0)
15.46	5.7304	1.3	(1,1,-1)
24.56	3.6242	1.5	(2,1,-1)
26.95	3.3084	1.9	(1,1,1)
31.22	2.8652	1.4	(2,2,-2)
33.16	2.7013	3.5	(3,0,0)
35.01	2.5627	5.0	(3,1,-1)
40.12	2.2476	4.4	(3,1,0)
44.73	2.0260	100.0	(4,0,0)
47.61	1.9101	1.8	(3,1,1)
53.00	1.7278	1.0	(3,3,-1)
56.80	1.6208	1.3	(3,2,1)
65.11	1.4326	14.0	(4,4,-4)
67.38	1.3898	1.9	(3,3,1)
70.71	1.3323	1.5	(4,3,0)
82.46	1.1697	25.9	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.02326

eV/atom

Energy/atom

-8.00563

eV/atom

Energy above Hull

0.2567

eV/atom

Uncorrected Energy

-8.0056

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

99.2215

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.131820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.188

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8223

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8363

J/mol·K

Ω Parameter

0.4379

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1375

smaller = more stable mixing

VEC

6.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5931

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacehgf aaaedoem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653838

Reference Citation

The crystal structure and related material properties of ZrFe12Si2B were obtained from the Materials Project database (MP-ID: mp-653838, 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_ZrFe12Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92532490
_cell_length_b   9.92532490
_cell_length_c   9.92532490
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe12Si2B
_chemical_formula_sum   'Zr4 Fe48 Si8 B4'
_cell_volume   752.68334238
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.00000000  0.50000000  0.50000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr2  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.25410900  0.25410900  0.49121800  1.0
  Fe  Fe5  1  0.00000000  0.49235500  0.23341400  1.0
  Fe  Fe6  1  0.49900300  0.75599600  0.00000000  1.0
  Fe  Fe7  1  0.49235500  0.00000000  0.23341400  1.0
  Fe  Fe8  1  0.76947100  0.76947100  0.00000000  1.0
  Fe  Fe9  1  0.50099700  0.50099700  0.25699300  1.0
  Fe  Fe10  1  0.24400400  0.24400400  0.74300700  1.0
  Fe  Fe11  1  0.49900300  0.00000000  0.75599600  1.0
  Fe  Fe12  1  0.76289100  0.50878200  0.76289100  1.0
  Fe  Fe13  1  0.74105800  0.50764500  0.50764500  1.0
  Fe  Fe14  1  0.74300700  0.24400400  0.24400400  1.0
  Fe  Fe15  1  0.50000000  0.25000000  0.75000000  1.0
  Fe  Fe16  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe17  1  0.49235500  0.23341400  0.00000000  1.0
  Fe  Fe18  1  0.50000000  0.75000000  0.25000000  1.0
  Fe  Fe19  1  0.76658600  0.76658600  0.25894200  1.0
  Fe  Fe20  1  0.50764500  0.74105800  0.50764500  1.0
  Fe  Fe21  1  0.23710900  0.00000000  0.74589100  1.0
  Fe  Fe22  1  0.00000000  0.23052900  0.23052900  1.0
  Fe  Fe23  1  0.23341400  0.00000000  0.49235500  1.0
  Fe  Fe24  1  0.50099700  0.25699300  0.50099700  1.0
  Fe  Fe25  1  0.23710900  0.74589100  0.00000000  1.0
  Fe  Fe26  1  0.23052900  0.00000000  0.23052900  1.0
  Fe  Fe27  1  0.50764500  0.50764500  0.74105800  1.0
  Fe  Fe28  1  0.75000000  0.50000000  0.25000000  1.0
  Fe  Fe29  1  0.49121800  0.25410900  0.25410900  1.0
  Fe  Fe30  1  0.25410900  0.49121800  0.25410900  1.0
  Fe  Fe31  1  0.25894200  0.76658600  0.76658600  1.0
  Fe  Fe32  1  0.74589100  0.23710900  0.00000000  1.0
  Fe  Fe33  1  0.50878200  0.76289100  0.76289100  1.0
  Fe  Fe34  1  0.74589100  0.00000000  0.23710900  1.0
  Fe  Fe35  1  0.76947100  0.00000000  0.76947100  1.0
  Fe  Fe36  1  0.00000000  0.74589100  0.23710900  1.0
  Fe  Fe37  1  0.76658600  0.25894200  0.76658600  1.0
  Fe  Fe38  1  0.75599600  0.49900300  0.00000000  1.0
  Fe  Fe39  1  0.76289100  0.76289100  0.50878200  1.0
  Fe  Fe40  1  0.00000000  0.23341400  0.49235500  1.0
  Fe  Fe41  1  0.25000000  0.50000000  0.75000000  1.0
  Fe  Fe42  1  0.00000000  0.49900300  0.75599600  1.0
  Fe  Fe43  1  0.75599600  0.00000000  0.49900300  1.0
  Fe  Fe44  1  0.24400400  0.74300700  0.24400400  1.0
  Fe  Fe45  1  0.00000000  0.75599600  0.49900300  1.0
  Fe  Fe46  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe47  1  0.00000000  0.23710900  0.74589100  1.0
  Fe  Fe48  1  0.25699300  0.50099700  0.50099700  1.0
  Fe  Fe49  1  0.00000000  0.76947100  0.76947100  1.0
  Fe  Fe50  1  0.23052900  0.23052900  0.00000000  1.0
  Fe  Fe51  1  0.23341400  0.49235500  0.00000000  1.0
  Si  Si52  1  0.00000000  0.27809600  0.00000000  1.0
  Si  Si53  1  0.00000000  0.00000000  0.52553200  1.0
  Si  Si54  1  0.47446800  0.47446800  0.47446800  1.0
  Si  Si55  1  0.00000000  0.00000000  0.27809600  1.0
  Si  Si56  1  0.00000000  0.52553200  0.00000000  1.0
  Si  Si57  1  0.52553200  0.00000000  0.00000000  1.0
  Si  Si58  1  0.27809600  0.00000000  0.00000000  1.0
  Si  Si59  1  0.72190400  0.72190400  0.72190400  1.0
  B  B60  1  0.26294600  0.26294600  0.26294600  1.0
  B  B61  1  0.73705400  0.00000000  0.00000000  1.0
  B  B62  1  0.00000000  0.73705400  0.00000000  1.0
  B  B63  1  0.00000000  0.00000000  0.73705400  1.0

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