Ba2Fe3O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048495 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ba2Fe3O7

MP-ID

mp-1048495

Elements

Sites

Density

5.0495

g/cm³

Volume

182.25

Å³

Cell a

3.7688

Cell b

3.8126

Cell c

12.6832

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
6.97	12.6832	20.8	(0,0,1)
13.96	6.3416	48.5	(0,0,2)
21.01	4.2277	1.8	(0,0,3)
23.33	3.8126	3.4	(0,1,0)
24.38	3.6512	17.1	(0,1,1)
24.64	3.6127	7.6	(1,0,1)
27.29	3.2675	78.4	(0,1,2)
27.53	3.2399	100.0	(1,0,2)
28.14	3.1708	1.4	(0,0,4)
31.60	2.8313	62.2	(0,1,3)
31.81	2.8133	75.7	(1,0,3)
33.43	2.6803	99.9	(1,1,0)
34.19	2.6224	11.8	(1,1,1)
35.39	2.5366	61.9	(0,0,5)
36.39	2.4689	23.4	(1,1,2)
36.87	2.4379	16.5	(0,1,4)
37.05	2.4263	11.1	(1,0,4)
39.82	2.2637	29.5	(1,1,3)
42.78	2.1139	3.5	(0,0,6)
42.82	2.1119	4.7	(0,1,5)
42.98	2.1044	2.3	(1,0,5)
44.25	2.0470	1.3	(1,1,4)
47.71	1.9063	34.9	(0,2,0)
48.30	1.8844	33.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.78487

eV/atom

Energy/atom

-7.10851

eV/atom

Energy above Hull

0.3333

eV/atom

Uncorrected Energy

-6.1438

eV/atom

Volume/atom

15.19

Å³

c/a Ratio

3.3653

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.145%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0232

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.285

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (4)

aaadqdpk aaadvbrc aaaeafld aaaeplvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048495

Reference Citation

The crystal structure and related material properties of Ba2Fe3O7 were obtained from the Materials Project database (MP-ID: mp-1048495, 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_Ba2Fe3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76884000
_cell_length_b   3.81260500
_cell_length_c   12.68319000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Fe3O7
_chemical_formula_sum   'Ba2 Fe3 O7'
_cell_volume   182.24600296
_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
  Ba  Ba0  1  0.49842900  0.00000000  0.79967400  1.0
  Ba  Ba1  1  0.49842900  0.00000000  0.20032600  1.0
  Fe  Fe2  1  0.99451800  0.50000000  0.61225800  1.0
  Fe  Fe3  1  0.99451800  0.50000000  0.38774200  1.0
  Fe  Fe4  1  0.99400500  0.50000000  0.00000000  1.0
  O  O5  1  0.97923300  0.00000000  0.00000000  1.0
  O  O6  1  0.49458400  0.50000000  0.63795500  1.0
  O  O7  1  0.49458400  0.50000000  0.36204500  1.0
  O  O8  1  0.99451100  0.00000000  0.63524700  1.0
  O  O9  1  0.99451100  0.00000000  0.36475300  1.0
  O  O10  1  0.00146200  0.50000000  0.85584900  1.0
  O  O11  1  0.00146200  0.50000000  0.14415100  1.0

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