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Mn(GaS2)2

Elasticity Data ELA

MP-ID: mp-20025 · Space group: I-4 (#82)

Basic Information

Formula
Mn(GaS2)2
MP-ID
mp-20025
Elements
3
Sites
7
Density
3.5033
g/cm³
Volume
152.93
ų
Cell a
5.4527
Å
Cell b
5.4528
Å
Cell c
6.4279
Å
α Angle
115.09
°
β Angle
115.09
°
γ Angle
90.00
°
Space Group
I-4
Point Group
-4
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
17.24 5.1436 13.0 (0,0,1)
18.41 4.8181 29.8 (0,1,0)
18.42 4.8179 29.7 (1,0,0)
18.42 4.8176 29.8 (0,1,-1)
18.42 4.8176 29.7 (1,0,-1)
23.07 3.8557 9.9 (1,1,-1)
23.07 3.8556 9.9 (1,-1,0)
28.94 3.0854 100.0 (1,1,0)
28.94 3.0851 100.0 (1,-1,-1)
28.94 3.0851 100.0 (1,-1,1)
28.94 3.0849 100.0 (1,1,-2)
30.80 2.9030 7.8 (0,1,1)
30.80 2.9029 7.8 (1,0,1)
30.80 2.9027 7.8 (1,0,-2)
30.80 2.9026 7.8 (0,1,-2)
32.85 2.7264 6.1 (0,2,-1)
32.85 2.7263 6.1 (2,0,-1)
34.89 2.5718 5.4 (0,0,2)
37.33 2.4090 3.6 (0,2,0)
37.33 2.4090 3.6 (2,0,0)
37.33 2.4088 3.6 (0,2,-2)
37.33 2.4088 3.6 (2,0,-2)
37.92 2.3729 6.1 (1,2,-1)
37.92 2.3729 3.1 (2,1,-1)
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Energy Properties

Formation Energy/atom
-0.92562
eV/atom
Energy/atom
-10.88349
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.8835
eV/atom
Volume/atom
21.85
ų
c/a Ratio
1.1789

Electronic Properties

Metallic
Non-metal
Band Gap
1.179
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.032690
μB/ų

Elastic Properties

KVRH
38.003
GPa
GVRH
22.730
GPa
Young's Modulus E
56.855
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.672
Vickers Hardness Est.
3.815
GPa
Ductility
Ductile
Anisotropy
0.780
Lame λ
22.850
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7800
Homogeneous Poisson ν
0.2510
Debye Temperature
301.1
K
Sound Velocity
2,828.1
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20025
Reference Citation

The crystal structure and related material properties of Mn(GaS2)2 were obtained from the Materials Project database (MP-ID: mp-20025, 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_Mn(GaS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45265066
_cell_length_b   5.45276032
_cell_length_c   6.42786705
_cell_angle_alpha   115.09177036
_cell_angle_beta   115.09265412
_cell_angle_gamma   89.99783111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(GaS2)2
_chemical_formula_sum   'Mn1 Ga2 S4'
_cell_volume   152.93032801
_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  0.75007951  0.25006198  0.50001539  1.0
  Ga  Ga1  1  0.25000895  0.75005297  0.50004920  1.0
  Ga  Ga2  1  -0.00008852  0.99993839  0.99994147  1.0
  S  S3  1  0.87931210  0.85878328  0.23791796  1.0
  S  S4  1  0.62079162  0.12063324  0.76197852  1.0
  S  S5  1  0.14129010  0.64138893  0.76209177  1.0
  S  S6  1  0.35860825  0.37914022  0.23800670  1.0
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