BaPr2FeS5

High-Entropy Materials HEA

MP-ID: mp-10912 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

BaPr2FeS5

MP-ID

mp-10912

Elements

Sites

Density

4.9394

g/cm³

Volume

427.16

Å³

Cell a

8.7946

Cell b

8.7946

Cell c

8.7946

α Angle

126.29

β Angle

126.29

γ Angle

79.41

Space Group

I4/mcm

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
13.09	6.7659	13.1	(1,1,-1)
20.55	4.3224	18.8	(2,0,-1)
22.38	3.9729	2.5	(1,-1,1)
25.92	3.4369	40.2	(2,-1,-1)
26.01	3.4259	72.9	(2,0,-2)
26.35	3.3829	32.3	(2,2,-2)
30.85	2.8982	3.3	(2,2,-3)
31.86	2.8092	23.8	(2,-2,0)
32.07	2.7913	100.0	(3,0,-2)
34.57	2.5945	4.7	(3,-1,-1)
34.83	2.5757	7.7	(3,1,-3)
35.73	2.5127	43.8	(2,-2,1)
38.21	2.3555	6.6	(3,-1,-2)
39.98	2.2553	2.4	(3,3,-3)
41.80	2.1612	19.0	(4,0,-2)
41.96	2.1530	34.5	(4,1,-3)
43.23	2.0930	4.6	(3,3,-4)
44.94	2.0171	14.7	(4,0,-3)
45.83	1.9801	1.4	(4,-1,-2)
46.29	1.9613	17.6	(4,2,-4)
47.67	1.9079	9.0	(3,-2,-2)
47.72	1.9060	17.6	(3,-1,-3)
48.62	1.8728	7.0	(3,-3,0)
50.57	1.8050	14.5	(4,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.96046

eV/atom

Energy/atom

-6.47901

eV/atom

Energy above Hull

0.0307

eV/atom

Uncorrected Energy

-6.1996

eV/atom

Volume/atom

23.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.0273

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7036

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnkic aaadtgmp aaadzkbx aaaetlgd aaafwvxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10912

Reference Citation

The crystal structure and related material properties of BaPr2FeS5 were obtained from the Materials Project database (MP-ID: mp-10912, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaPr2FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79457240
_cell_length_b   8.79457240
_cell_length_c   8.79457240
_cell_angle_alpha   126.28914881
_cell_angle_beta   126.28914881
_cell_angle_gamma   79.41342297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPr2FeS5
_chemical_formula_sum   'Ba2 Pr4 Fe2 S10'
_cell_volume   427.16185452
_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
  Ba  Ba0  1  0.75000000  0.75000000  0.00000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.00000000  1.0
  Pr  Pr2  1  0.83807700  0.66192300  0.50000000  1.0
  Pr  Pr3  1  0.66192300  0.16192300  0.82384600  1.0
  Pr  Pr4  1  0.33807700  0.83807700  0.17615400  1.0
  Pr  Pr5  1  0.16192300  0.33807700  0.50000000  1.0
  Fe  Fe6  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe7  1  0.75000000  0.25000000  0.50000000  1.0
  S  S8  1  0.98853600  0.48853600  0.20458000  1.0
  S  S9  1  0.71604400  0.21604400  0.20458000  1.0
  S  S10  1  0.01146400  0.51146400  0.79542000  1.0
  S  S11  1  0.51146400  0.71604400  0.50000000  1.0
  S  S12  1  0.21604400  0.01146400  0.50000000  1.0
  S  S13  1  0.48853600  0.28395600  0.50000000  1.0
  S  S14  1  0.78395600  0.98853600  0.50000000  1.0
  S  S15  1  0.28395600  0.78395600  0.79542000  1.0
  S  S16  1  0.00000000  0.00000000  0.00000000  1.0
  S  S17  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link