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BaLa2MnS5

High-Entropy Materials HEA

MP-ID: mp-6770 · Space group: I4/mcm (#140)

Basic Information

Formula
BaLa2MnS5
MP-ID
mp-6770
Elements
4
Sites
18
Density
4.7151
g/cm³
Volume
444.03
ų
Cell a
8.9266
Å
Cell b
8.9266
Å
Cell c
8.9266
Å
α Angle
126.55
°
β Angle
126.55
°
γ Angle
78.98
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.85 6.8888 12.6 (1,1,-1)
20.27 4.3810 19.7 (2,0,-1)
22.14 4.0142 2.1 (1,-1,1)
25.64 3.4744 37.3 (2,-1,-1)
25.69 3.4683 74.5 (2,0,-2)
25.87 3.4444 32.1 (2,2,-2)
30.35 2.9448 4.1 (2,2,-3)
31.52 2.8385 25.2 (2,-2,0)
31.63 2.8286 100.0 (3,0,-2)
34.16 2.6244 4.6 (3,-1,-1)
34.31 2.6140 8.7 (3,1,-3)
35.35 2.5388 45.1 (2,-2,1)
37.76 2.3822 5.8 (3,-1,-2)
39.23 2.2963 2.3 (3,3,-3)
41.21 2.1905 19.6 (4,0,-2)
41.30 2.1860 35.4 (4,1,-3)
42.47 2.1287 4.7 (3,3,-4)
44.32 2.0437 15.0 (4,0,-3)
45.51 1.9932 18.4 (4,2,-4)
47.14 1.9280 8.6 (3,-2,-2)
47.16 1.9270 17.2 (3,-1,-3)
48.08 1.8923 7.0 (3,-3,0)
49.98 1.8247 14.8 (4,-2,-1)
50.86 1.7952 15.6 (3,-3,1)
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Energy Properties

Formation Energy/atom
-2.12483
eV/atom
Energy/atom
-6.75149
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.4721
eV/atom
Volume/atom
24.67
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.0011
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022520
μB/ų

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
0.1085
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.872%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7237
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-66.989
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6770
Reference Citation

The crystal structure and related material properties of BaLa2MnS5 were obtained from the Materials Project database (MP-ID: mp-6770, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_BaLa2MnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92655177
_cell_length_b   8.92655177
_cell_length_c   8.92655177
_cell_angle_alpha   126.55157452
_cell_angle_beta   126.55157452
_cell_angle_gamma   78.98346549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLa2MnS5
_chemical_formula_sum   'Ba2 La4 Mn2 S10'
_cell_volume   444.02546322
_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  0.25000000  0.25000000  0.00000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.00000000  1.0
  La  La2  1  0.33711300  0.16288700  0.50000000  1.0
  La  La3  1  0.16288700  0.66288700  0.82577400  1.0
  La  La4  1  0.83711300  0.33711300  0.17422600  1.0
  La  La5  1  0.66288700  0.83711300  0.50000000  1.0
  Mn  Mn6  1  0.75000000  0.25000000  0.50000000  1.0
  Mn  Mn7  1  0.25000000  0.75000000  0.50000000  1.0
  S  S8  1  0.48469100  0.98469100  0.19899000  1.0
  S  S9  1  0.21429800  0.71429800  0.19899000  1.0
  S  S10  1  0.51530900  0.01530900  0.80101000  1.0
  S  S11  1  0.01530900  0.21429800  0.50000000  1.0
  S  S12  1  0.71429800  0.51530900  0.50000000  1.0
  S  S13  1  0.98469100  0.78570200  0.50000000  1.0
  S  S14  1  0.28570200  0.48469100  0.50000000  1.0
  S  S15  1  0.78570200  0.28570200  0.80101000  1.0
  S  S16  1  0.50000000  0.50000000  0.00000000  1.0
  S  S17  1  0.00000000  0.00000000  0.00000000  1.0
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