Zr4Fe2H2O

High-Entropy Materials HEA

MP-ID: mp-644763 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Zr4Fe2H2O

MP-ID

mp-644763

Elements

Sites

Density

6.4370

g/cm³

Volume

510.37

Å³

Cell a

8.9701

Cell b

8.9701

Cell c

8.9701

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.31	3.6620	2.2	(2,2,2)
30.72	2.9103	23.8	(3,2,2)
34.64	2.5895	40.8	(3,3,2)
36.82	2.4414	100.0	(3,3,3)
40.21	2.2425	34.8	(4,2,2)
42.14	2.1443	2.2	(4,3,2)
42.77	2.1143	7.2	(4,3,3)
47.55	1.9124	10.8	(4,2,0)
49.80	1.8310	2.4	(4,4,4)
51.44	1.7764	4.7	(5,2,2)
55.65	1.6515	3.9	(4,2,-1)
58.18	1.5857	1.7	(4,4,0)
59.66	1.5498	9.8	(5,5,3)
62.08	1.4950	39.1	(5,3,0)
63.51	1.4648	10.3	(3,1,-3)
63.98	1.4552	3.4	(6,4,4)
65.85	1.4183	1.4	(6,4,2)
67.24	1.3924	4.3	(6,5,4)
67.69	1.3841	2.4	(6,5,3)
69.51	1.3523	1.4	(5,0,-1)
74.41	1.2750	18.5	(7,4,4)
76.59	1.2439	3.9	(7,3,2)
77.90	1.2264	3.6	(7,5,3)
78.33	1.2207	6.2	(6,6,6)

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Energy Properties

Formation Energy/atom

-0.42896

eV/atom

Energy/atom

-7.41442

eV/atom

Energy above Hull

0.5539

eV/atom

Uncorrected Energy

-6.8368

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.6064

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.044290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.4547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6542

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachsbj aaadegrj aaadvfpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644763

Reference Citation

The crystal structure and related material properties of Zr4Fe2H2O were obtained from the Materials Project database (MP-ID: mp-644763, 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_Zr4Fe2H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97013035
_cell_length_b   8.97013035
_cell_length_c   8.97013035
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Fe2H2O
_chemical_formula_sum   'Zr16 Fe8 H8 O4'
_cell_volume   510.36544789
_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  0.68952700  0.68952700  0.31047300  1.0
  Zr  Zr1  1  0.31047300  0.31047300  0.68952700  1.0
  Zr  Zr2  1  0.68952700  0.31047300  0.68952700  1.0
  Zr  Zr3  1  0.31047300  0.68952700  0.31047300  1.0
  Zr  Zr4  1  0.31047300  0.68952700  0.68952700  1.0
  Zr  Zr5  1  0.68952700  0.31047300  0.31047300  1.0
  Zr  Zr6  1  0.56047300  0.56047300  0.93952700  1.0
  Zr  Zr7  1  0.93952700  0.93952700  0.56047300  1.0
  Zr  Zr8  1  0.56047300  0.93952700  0.56047300  1.0
  Zr  Zr9  1  0.93952700  0.56047300  0.93952700  1.0
  Zr  Zr10  1  0.93952700  0.56047300  0.56047300  1.0
  Zr  Zr11  1  0.56047300  0.93952700  0.93952700  1.0
  Zr  Zr12  1  0.62500000  0.12500000  0.12500000  1.0
  Zr  Zr13  1  0.12500000  0.62500000  0.12500000  1.0
  Zr  Zr14  1  0.12500000  0.12500000  0.62500000  1.0
  Zr  Zr15  1  0.12500000  0.12500000  0.12500000  1.0
  Fe  Fe16  1  0.00925400  0.33024900  0.33024900  1.0
  Fe  Fe17  1  0.33024900  0.00925400  0.33024900  1.0
  Fe  Fe18  1  0.33024900  0.33024900  0.00925400  1.0
  Fe  Fe19  1  0.33024900  0.33024900  0.33024900  1.0
  Fe  Fe20  1  0.24074600  0.91975100  0.91975100  1.0
  Fe  Fe21  1  0.91975100  0.24074600  0.91975100  1.0
  Fe  Fe22  1  0.91975100  0.91975100  0.24074600  1.0
  Fe  Fe23  1  0.91975100  0.91975100  0.91975100  1.0
  H  H24  1  0.74610700  0.41796400  0.41796400  1.0
  H  H25  1  0.41796400  0.74610700  0.41796400  1.0
  H  H26  1  0.41796400  0.41796400  0.74610700  1.0
  H  H27  1  0.41796400  0.41796400  0.41796400  1.0
  H  H28  1  0.50389300  0.83203600  0.83203600  1.0
  H  H29  1  0.83203600  0.50389300  0.83203600  1.0
  H  H30  1  0.83203600  0.83203600  0.50389300  1.0
  H  H31  1  0.83203600  0.83203600  0.83203600  1.0
  O  O32  1  0.12500000  0.62500000  0.62500000  1.0
  O  O33  1  0.62500000  0.12500000  0.62500000  1.0
  O  O34  1  0.62500000  0.62500000  0.12500000  1.0
  O  O35  1  0.62500000  0.62500000  0.62500000  1.0

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