Fe(GeO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043501 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Fe(GeO3)2

MP-ID

mp-1043501

Elements

Sites

Density

4.1252

g/cm³

Volume

239.20

Å³

Cell a

6.7421

Cell b

6.7421

Cell c

5.5616

α Angle

76.81

β Angle

76.81

γ Angle

83.68

Space Group

C2/c

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
13.51	6.5520	9.3	(1,0,0)
18.56	4.7816	29.6	(1,1,0)
19.22	4.6189	78.5	(1,0,1)
19.74	4.4974	57.6	(1,-1,0)
23.72	3.7513	18.6	(1,0,-1)
26.00	3.4277	39.1	(1,-1,1)
27.22	3.2760	3.2	(2,0,0)
28.88	3.0911	100.0	(2,0,1)
29.65	3.0130	9.1	(2,1,1)
29.73	3.0046	86.1	(2,1,0)
31.26	2.8610	3.6	(2,-1,0)
33.29	2.6914	11.3	(1,1,2)
33.86	2.6472	48.6	(0,0,2)
34.23	2.6194	33.1	(2,-1,1)
35.11	2.5562	65.2	(2,0,-1)
37.62	2.3908	1.1	(2,2,0)
38.28	2.3512	21.9	(2,1,2)
38.48	2.3394	4.2	(2,1,-1)
39.29	2.2931	14.2	(1,0,-2)
40.10	2.2487	7.1	(2,-2,0)
41.55	2.1735	1.6	(3,1,1)
42.49	2.1277	4.3	(2,2,2)
42.84	2.1111	1.1	(3,1,0)
43.74	2.0698	15.7	(2,-2,1)

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Energy Properties

Formation Energy/atom

-1.73554

eV/atom

Energy/atom

-7.00263

eV/atom

Energy above Hull

0.1764

eV/atom

Uncorrected Energy

-6.2940

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

0.8249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

4.2642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.663%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7041

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.839

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.488

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachjrl aaaegaym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043501

Reference Citation

The crystal structure and related material properties of Fe(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1043501, 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_Fe(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74211129
_cell_length_b   6.74211129
_cell_length_c   5.56161170
_cell_angle_alpha   76.81350464
_cell_angle_beta   76.81350464
_cell_angle_gamma   83.68185093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(GeO3)2
_chemical_formula_sum   'Fe2 Ge4 O12'
_cell_volume   239.20382148
_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
  Fe  Fe0  1  0.09708400  0.90291600  0.75000000  1.0
  Fe  Fe1  1  0.90291600  0.09708400  0.25000000  1.0
  Ge  Ge2  1  0.20446900  0.38469400  0.77509800  1.0
  Ge  Ge3  1  0.61530600  0.79553100  0.72490200  1.0
  Ge  Ge4  1  0.79553100  0.61530600  0.22490200  1.0
  Ge  Ge5  1  0.38469400  0.20446900  0.27509800  1.0
  O  O6  1  0.38611000  0.34231500  0.50707000  1.0
  O  O7  1  0.65768500  0.61389000  0.99293000  1.0
  O  O8  1  0.61389000  0.65768500  0.49293000  1.0
  O  O9  1  0.34231500  0.38611000  0.00707000  1.0
  O  O10  1  0.63087500  0.08643800  0.20707800  1.0
  O  O11  1  0.91356200  0.36912500  0.29292200  1.0
  O  O12  1  0.36912500  0.91356200  0.79292200  1.0
  O  O13  1  0.08643800  0.63087500  0.70707800  1.0
  O  O14  1  0.03518500  0.17882800  0.88133100  1.0
  O  O15  1  0.82117200  0.96481500  0.61866900  1.0
  O  O16  1  0.96481500  0.82117200  0.11866900  1.0
  O  O17  1  0.17882800  0.03518500  0.38133100  1.0

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