YFe2Bi2(SeO2)2

High-Entropy Materials HEA

MP-ID: mp-1022730 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

YFe2Bi2(SeO2)2

MP-ID

mp-1022730

Elements

Sites

Density

7.0513

g/cm³

Volume

197.93

Å³

Cell a

12.9199

Cell b

12.9199

Cell c

12.9199

α Angle

162.36

β Angle

162.36

γ Angle

25.04

Space Group

I4/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
7.01	12.6126	3.3	(1,1,-1)
14.04	6.3063	3.0	(2,2,-2)
21.13	4.2042	10.1	(3,3,-3)
22.72	3.9135	13.2	(1,0,-1)
24.85	3.5836	1.0	(2,1,-2)
28.65	3.1157	100.0	(3,2,-3)
31.95	2.8012	20.5	(1,-1,0)
32.75	2.7345	5.7	(2,0,-1)
33.62	2.6657	6.5	(4,3,-4)
35.05	2.5600	20.2	(3,1,-2)
35.59	2.5225	5.8	(5,5,-5)
39.38	2.2880	9.7	(5,4,-5)
43.03	2.1021	2.9	(6,6,-6)
45.81	1.9807	23.7	(1,-1,1)
48.57	1.8745	33.3	(6,4,-5)
50.66	1.8018	2.6	(7,7,-7)
50.97	1.7918	3.9	(4,2,-4)
51.73	1.7673	3.4	(2,-1,-1)
54.58	1.6813	1.8	(7,5,-6)
54.93	1.6715	32.9	(4,1,-3)
58.01	1.5899	2.8	(5,2,-4)
59.32	1.5579	5.9	(6,4,-6)
59.74	1.5480	8.4	(8,7,-8)
61.16	1.5154	1.7	(8,6,-7)

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Energy Properties

Formation Energy/atom

-1.50222

eV/atom

Energy/atom

-6.77612

eV/atom

Energy above Hull

0.2624

eV/atom

Uncorrected Energy

-6.1161

eV/atom

Volume/atom

17.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0625

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5157

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6016

J/mol·K

Ω Parameter

48.9031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7704

smaller = more stable mixing

VEC

4.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.181

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9418

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacggqx aaadbfjy aaadvcwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022730

Reference Citation

The crystal structure and related material properties of YFe2Bi2(SeO2)2 were obtained from the Materials Project database (MP-ID: mp-1022730, 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_YFe2Bi2(SeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.91988335
_cell_length_b   12.91988335
_cell_length_c   12.91988335
_cell_angle_alpha   162.36270020
_cell_angle_beta   162.36270020
_cell_angle_gamma   25.04342190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Bi2(SeO2)2
_chemical_formula_sum   'Y1 Fe2 Bi2 Se2 O4'
_cell_volume   197.92814843
_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
  Fe  Fe1  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Bi  Bi3  1  0.40154500  0.40154500  0.00000000  1.0
  Bi  Bi4  1  0.59845500  0.59845500  0.00000000  1.0
  Se  Se5  1  0.81524500  0.81524500  0.00000000  1.0
  Se  Se6  1  0.18475500  0.18475500  0.00000000  1.0
  O  O7  1  0.05475700  0.55475700  0.50000000  1.0
  O  O8  1  0.44524300  0.94524300  0.50000000  1.0
  O  O9  1  0.55475700  0.05475700  0.50000000  1.0
  O  O10  1  0.94524300  0.44524300  0.50000000  1.0

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