YFeGe2O7

High-Entropy Materials HEA

MP-ID: mp-767438 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

YFeGe2O7

MP-ID

mp-767438

Elements

Sites

Density

4.7232

g/cm³

Volume

282.68

Å³

Cell a

6.9536

Cell b

6.9536

Cell c

6.7259

α Angle

69.22

β Angle

69.22

γ Angle

77.41

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.84	5.2640	8.1	(1,0,1)
20.43	4.3480	2.3	(1,-1,0)
25.31	3.5188	1.4	(1,-1,1)
26.79	3.3278	32.0	(2,1,1)
27.60	3.2324	100.0	(2,0,0)
28.52	3.1298	2.7	(1,1,-1)
28.79	3.1011	7.5	(1,0,2)
29.57	3.0214	1.9	(2,1,0)
29.83	2.9952	41.9	(0,0,2)
31.86	2.8084	3.7	(2,1,2)
33.76	2.6548	10.0	(2,-1,1)
34.06	2.6320	29.3	(2,0,2)
35.58	2.5232	13.8	(2,2,2)
37.21	2.4166	4.7	(2,2,0)
37.44	2.4022	4.5	(2,-1,-1)
38.68	2.3280	7.1	(2,1,-1)
39.18	2.2991	1.0	(3,1,1)
39.92	2.2582	4.9	(3,0,1)
40.27	2.2395	1.1	(1,1,3)
41.54	2.1740	11.2	(2,-2,0)
42.10	2.1462	2.7	(1,1,-2)
42.30	2.1368	1.1	(2,1,3)
42.81	2.1123	1.1	(3,1,0)
43.16	2.0960	7.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.46835

eV/atom

Energy/atom

-7.81934

eV/atom

Energy above Hull

0.0351

eV/atom

Uncorrected Energy

-7.1771

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

0.9673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

2.0967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8280

smaller = more stable mixing

VEC

4.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmghw aaaduupi aaaefiey aaaetgws aaafxdwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767438

Reference Citation

The crystal structure and related material properties of YFeGe2O7 were obtained from the Materials Project database (MP-ID: mp-767438, 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_YFeGe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95357157
_cell_length_b   6.95357157
_cell_length_c   6.72585204
_cell_angle_alpha   69.21683403
_cell_angle_beta   69.21683403
_cell_angle_gamma   77.40592195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeGe2O7
_chemical_formula_sum   'Y2 Fe2 Ge4 O14'
_cell_volume   282.68003807
_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
  Y  Y0  1  0.20685600  0.79314400  0.00000000  1.0
  Y  Y1  1  0.79314400  0.20685600  0.00000000  1.0
  Fe  Fe2  1  0.30368600  0.69631400  0.50000000  1.0
  Fe  Fe3  1  0.69631400  0.30368600  0.50000000  1.0
  Ge  Ge4  1  0.21914500  0.21914500  0.48313900  1.0
  Ge  Ge5  1  0.78085500  0.78085500  0.51686100  1.0
  Ge  Ge6  1  0.69675700  0.69675700  0.07652000  1.0
  Ge  Ge7  1  0.30324300  0.30324300  0.92348000  1.0
  O  O8  1  0.43210800  0.78633800  0.17097700  1.0
  O  O9  1  0.21366200  0.56789200  0.82902300  1.0
  O  O10  1  0.56789200  0.21366200  0.82902300  1.0
  O  O11  1  0.78633800  0.43210800  0.17097700  1.0
  O  O12  1  0.36536500  0.36536500  0.54106600  1.0
  O  O13  1  0.63463500  0.63463500  0.45893400  1.0
  O  O14  1  0.31652800  0.31652800  0.18576600  1.0
  O  O15  1  0.68347200  0.68347200  0.81423400  1.0
  O  O16  1  0.13170600  0.13170600  0.96892900  1.0
  O  O17  1  0.86829400  0.86829400  0.03107100  1.0
  O  O18  1  0.27535000  0.94755600  0.59667200  1.0
  O  O19  1  0.05244400  0.72465000  0.40332800  1.0
  O  O20  1  0.72465000  0.05244400  0.40332800  1.0
  O  O21  1  0.94755600  0.27535000  0.59667200  1.0

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