BaNdFe2O5

高熵材料 HEA

MP-ID: mp-638374 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaNdFe2O5

MP-ID

mp-638374

Elements

Sites

Density

6.2319

g/cm³

Volume

126.10

Å³

Cell a

4.0301

Cell b

4.0301

Cell c

7.7643

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
11.40	7.7643	1.6	(0,0,1)
22.06	4.0301	16.9	(1,0,0)
22.91	3.8822	5.9	(0,0,2)
31.39	2.8497	43.8	(1,1,0)
32.01	2.7959	100.0	(1,0,2)
34.66	2.5881	1.1	(0,0,3)
39.22	2.2972	20.4	(1,1,2)
41.47	2.1777	1.1	(1,0,3)
44.99	2.0150	30.0	(2,0,0)
46.80	1.9411	10.3	(0,0,4)
50.65	1.8023	4.2	(2,1,0)
51.07	1.7885	3.3	(2,0,2)
52.31	1.7488	4.1	(1,0,4)
56.28	1.6347	39.3	(2,1,2)
57.44	1.6043	19.9	(1,1,4)
65.51	1.4248	9.0	(2,2,0)
66.93	1.3980	13.4	(2,0,4)
70.39	1.3376	1.5	(2,2,2)
71.42	1.3208	3.6	(2,1,4)
74.45	1.2744	7.5	(3,1,0)
74.78	1.2695	8.4	(3,0,2)
77.47	1.2321	7.2	(1,0,6)
79.09	1.2108	4.9	(3,1,2)
81.73	1.1783	1.4	(1,1,6)

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Energy Properties

Formation Energy/atom

-2.52308

eV/atom

Energy/atom

-7.89718

eV/atom

Energy above Hull

0.0151

eV/atom

Uncorrected Energy

-7.0142

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.9266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

11.0931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0403

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnawe aaadszgl aaaetwsm aaaezygl aaafcpto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638374

Reference Citation

The crystal structure and related material properties of BaNdFe2O5 were obtained from the Materials Project database (MP-ID: mp-638374, 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_BaNdFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03004600
_cell_length_b   4.03004600
_cell_length_c   7.76431300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNdFe2O5
_chemical_formula_sum   'Ba1 Nd1 Fe2 O5'
_cell_volume   126.10230971
_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  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.26216500  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.73783500  1.0
  O  O4  1  0.00000000  0.50000000  0.69363600  1.0
  O  O5  1  0.50000000  0.00000000  0.30636400  1.0
  O  O6  1  0.00000000  0.50000000  0.30636400  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.50000000  0.00000000  0.69363600  1.0

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