Basic Information
Formula
Mn(AlS2)2
MP-ID
mp-1025314
Elements
3
Sites
7
Density
2.7525
g/cm³
Volume
143.08
ų
Cell a
12.4706
Å
Cell b
12.4706
Å
Cell c
12.4706
Å
α Angle
16.91
°
β Angle
16.91
°
γ Angle
16.91
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.19 | 12.2896 | 41.4 | (1,1,1) |
| 14.41 | 6.1448 | 15.5 | (2,2,2) |
| 21.69 | 4.0965 | 79.6 | (3,3,3) |
| 28.21 | 3.1636 | 27.6 | (1,0,0) |
| 28.21 | 3.1636 | 13.8 | (0,0,1) |
| 28.52 | 3.1292 | 100.0 | (1,1,0) |
| 29.06 | 3.0724 | 14.5 | (4,4,4) |
| 29.76 | 3.0021 | 18.2 | (2,1,1) |
| 29.76 | 3.0021 | 9.1 | (1,1,2) |
| 30.66 | 2.9164 | 13.1 | (2,1,2) |
| 30.66 | 2.9164 | 6.5 | (2,2,1) |
| 32.94 | 2.7193 | 22.0 | (3,2,2) |
| 32.94 | 2.7193 | 11.0 | (2,2,3) |
| 34.30 | 2.6147 | 38.2 | (3,2,3) |
| 34.30 | 2.6147 | 19.1 | (3,3,2) |
| 36.56 | 2.4579 | 8.9 | (5,5,5) |
| 37.38 | 2.4060 | 14.8 | (4,3,3) |
| 39.08 | 2.3051 | 24.8 | (4,3,4) |
| 39.08 | 2.3051 | 12.4 | (4,4,3) |
| 42.75 | 2.1152 | 29.9 | (5,4,4) |
| 44.71 | 2.0271 | 3.5 | (5,4,5) |
| 44.71 | 2.0271 | 1.8 | (5,5,4) |
| 48.83 | 1.8650 | 19.8 | (6,5,5) |
| 49.74 | 1.8333 | 31.2 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-1.11789
eV/atom
Energy/atom
-5.86115
eV/atom
Energy above Hull
0.1178
eV/atom
Uncorrected Energy
-5.5737
eV/atom
Volume/atom
20.44
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
4.5973
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.032130
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1268
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.147%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4903
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.210
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025314
Reference Citation
The crystal structure and related material properties of Mn(AlS2)2 were obtained from the Materials Project database (MP-ID: mp-1025314, 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_Mn(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47060365
_cell_length_b 12.47060365
_cell_length_c 12.47060376
_cell_angle_alpha 16.90685335
_cell_angle_beta 16.90685335
_cell_angle_gamma 16.90685809
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(AlS2)2
_chemical_formula_sum 'Mn1 Al2 S4'
_cell_volume 143.07741475
_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
Mn Mn0 1 0.93755000 0.93755000 0.93755000 1.0
Al Al1 1 0.70356700 0.70356700 0.70356700 1.0
Al Al2 1 0.46849000 0.46849000 0.46849000 1.0
S S3 1 0.00495400 0.00495400 0.00495400 1.0
S S4 1 0.82651700 0.82651700 0.82651700 1.0
S S5 1 0.57853000 0.57853000 0.57853000 1.0
S S6 1 0.40759300 0.40759300 0.40759300 1.0
