YMg30FeO32

High-Entropy Materials HEA

MP-ID: mp-1037800 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

YMg30FeO32

MP-ID

mp-1037800

Elements

Sites

Density

3.6253

g/cm³

Volume

634.79

Å³

Cell a

8.5799

Cell b

8.5799

Cell c

8.6231

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

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
10.31	8.5799	11.3	(1,0,0)
14.60	6.0669	5.2	(1,1,0)
17.88	4.9619	1.0	(1,1,1)
20.60	4.3115	1.6	(0,0,2)
20.71	4.2900	3.2	(2,0,0)
23.09	3.8525	4.1	(1,0,2)
23.18	3.8371	4.4	(2,1,0)
25.34	3.5145	3.4	(1,1,2)
25.41	3.5057	1.3	(2,1,1)
29.37	3.0411	2.7	(2,0,2)
29.45	3.0335	1.3	(2,2,0)
31.20	2.8663	4.4	(2,1,2)
31.28	2.8600	2.0	(3,0,0)
33.01	2.7132	2.4	(3,1,0)
36.21	2.4809	23.6	(2,2,2)
37.75	2.3833	2.0	(3,0,2)
37.81	2.3796	1.7	(3,2,0)
39.23	2.2964	2.5	(3,1,2)
41.91	2.1558	50.8	(0,0,4)
42.13	2.1450	100.0	(4,0,0)
43.44	2.0834	1.7	(3,2,2)
48.43	1.8795	1.2	(2,1,4)
48.58	1.8741	1.0	(4,1,2)
54.35	1.6879	1.1	(3,1,4)

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Energy Properties

Formation Energy/atom

-2.95639

eV/atom

Energy/atom

-6.42871

eV/atom

Energy above Hull

0.0696

eV/atom

Uncorrected Energy

-6.0500

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

1.0050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8317

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9148

J/mol·K

Ω Parameter

9.9916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0603

smaller = more stable mixing

VEC

3.109

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.357

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5999

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachbfk aaachbjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1037800

Reference Citation

The crystal structure and related material properties of YMg30FeO32 were obtained from the Materials Project database (MP-ID: mp-1037800, 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_YMg30FeO32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57990361
_cell_length_b   8.57990361
_cell_length_c   8.62308961
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg30FeO32
_chemical_formula_sum   'Y1 Mg30 Fe1 O32'
_cell_volume   634.78655100
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg7  1  0.00000000  0.25301457  0.25915897  1.0
  Mg  Mg8  1  0.00000000  0.25301457  0.74084103  1.0
  Mg  Mg9  1  0.00000000  0.74698543  0.25915897  1.0
  Mg  Mg10  1  0.00000000  0.74698543  0.74084103  1.0
  Mg  Mg11  1  0.50000000  0.25002124  0.25151687  1.0
  Mg  Mg12  1  0.50000000  0.25002124  0.74848313  1.0
  Mg  Mg13  1  0.50000000  0.74997876  0.25151687  1.0
  Mg  Mg14  1  0.50000000  0.74997876  0.74848313  1.0
  Mg  Mg15  1  0.25301457  0.00000000  0.25915897  1.0
  Mg  Mg16  1  0.25301457  0.00000000  0.74084103  1.0
  Mg  Mg17  1  0.25002124  0.50000000  0.25151687  1.0
  Mg  Mg18  1  0.25002124  0.50000000  0.74848313  1.0
  Mg  Mg19  1  0.74698543  0.00000000  0.25915897  1.0
  Mg  Mg20  1  0.74698543  0.00000000  0.74084103  1.0
  Mg  Mg21  1  0.74997876  0.50000000  0.25151687  1.0
  Mg  Mg22  1  0.74997876  0.50000000  0.74848313  1.0
  Mg  Mg23  1  0.25567109  0.25567109  0.00000000  1.0
  Mg  Mg24  1  0.24951563  0.24951563  0.50000000  1.0
  Mg  Mg25  1  0.25567109  0.74432891  0.00000000  1.0
  Mg  Mg26  1  0.24951563  0.75048437  0.50000000  1.0
  Mg  Mg27  1  0.74432891  0.25567109  0.00000000  1.0
  Mg  Mg28  1  0.75048437  0.24951563  0.50000000  1.0
  Mg  Mg29  1  0.74432891  0.74432891  0.00000000  1.0
  Mg  Mg30  1  0.75048437  0.75048437  0.50000000  1.0
  Fe  Fe31  1  0.00000000  0.00000000  0.50000000  1.0
  O  O32  1  0.26061674  0.00000000  0.00000000  1.0
  O  O33  1  0.26403278  0.00000000  0.50000000  1.0
  O  O34  1  0.25196442  0.50000000  0.00000000  1.0
  O  O35  1  0.25202300  0.50000000  0.50000000  1.0
  O  O36  1  0.73938326  0.00000000  0.00000000  1.0
  O  O37  1  0.73596722  0.00000000  0.50000000  1.0
  O  O38  1  0.74803558  0.50000000  0.00000000  1.0
  O  O39  1  0.74797700  0.50000000  0.50000000  1.0
  O  O40  1  0.24955002  0.24955002  0.24947588  1.0
  O  O41  1  0.24955002  0.24955002  0.75052412  1.0
  O  O42  1  0.24955002  0.75044998  0.24947588  1.0
  O  O43  1  0.24955002  0.75044998  0.75052412  1.0
  O  O44  1  0.75044998  0.24955002  0.24947588  1.0
  O  O45  1  0.75044998  0.24955002  0.75052412  1.0
  O  O46  1  0.75044998  0.75044998  0.24947588  1.0
  O  O47  1  0.75044998  0.75044998  0.75052412  1.0
  O  O48  1  0.00000000  0.00000000  0.24990699  1.0
  O  O49  1  0.00000000  0.00000000  0.75009301  1.0
  O  O50  1  0.00000000  0.50000000  0.24932471  1.0
  O  O51  1  0.00000000  0.50000000  0.75067529  1.0
  O  O52  1  0.50000000  0.00000000  0.24932471  1.0
  O  O53  1  0.50000000  0.00000000  0.75067529  1.0
  O  O54  1  0.50000000  0.50000000  0.24944971  1.0
  O  O55  1  0.50000000  0.50000000  0.75055029  1.0
  O  O56  1  0.00000000  0.26061674  0.00000000  1.0
  O  O57  1  0.00000000  0.26403278  0.50000000  1.0
  O  O58  1  0.00000000  0.73938326  0.00000000  1.0
  O  O59  1  0.00000000  0.73596722  0.50000000  1.0
  O  O60  1  0.50000000  0.25196442  0.00000000  1.0
  O  O61  1  0.50000000  0.25202300  0.50000000  1.0
  O  O62  1  0.50000000  0.74803558  0.00000000  1.0
  O  O63  1  0.50000000  0.74797700  0.50000000  1.0

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