Navigation

HEAS Data Platform · Materials Science Database

ScAgSe2

Elasticity Data ELA

MP-ID: mp-12908 · Space group: P-3m1 (#164)

Basic Information

Formula
ScAgSe2
MP-ID
mp-12908
Elements
3
Sites
4
Density
5.9091
g/cm³
Volume
87.32
ų
Cell a
3.9056
Å
Cell b
3.9056
Å
Cell c
6.6104
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
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
13.39 6.6104 8.3 (0,0,0,1)
26.35 3.3823 14.7 (1,0,-1,0)
29.67 3.0111 87.0 (1,0,-1,1)
38.07 2.3639 100.0 (1,0,-1,2)
40.96 2.2035 3.5 (0,0,0,3)
46.50 1.9528 49.4 (2,-1,-1,0)
48.62 1.8728 2.2 (2,-1,-1,1)
49.36 1.8463 15.6 (1,0,-1,3)
54.24 1.6912 1.7 (2,0,-2,0)
55.61 1.6526 8.5 (0,0,0,4)
56.14 1.6384 14.0 (2,0,-2,1)
61.60 1.5055 22.8 (2,0,-2,2)
62.56 1.4848 4.0 (1,0,-1,4)
63.67 1.4615 5.6 (2,-1,-1,3)
70.15 1.3416 5.4 (2,0,-2,3)
75.34 1.2615 20.3 (2,-1,-1,4)
75.79 1.2552 7.7 (3,-1,-2,1)
75.79 1.2552 3.8 (1,2,-3,1)
77.52 1.2314 5.7 (1,0,-1,5)
80.57 1.1923 13.8 (3,-1,-2,2)
80.57 1.1923 6.9 (1,2,-3,2)
81.42 1.1820 1.2 (2,0,-2,4)
86.28 1.1275 5.4 (3,0,-3,0)
86.28 1.1275 2.7 (0,3,-3,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.32261
eV/atom
Energy/atom
-5.36442
eV/atom
Energy above Hull
0.0033
eV/atom
Uncorrected Energy
-16.6191
eV/atom
Volume/atom
21.83
ų
c/a Ratio
1.6926

Electronic Properties

Metallic
Non-metal
Band Gap
0.679
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
61.141
GPa
GVRH
20.845
GPa
Young's Modulus E
56.153
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.933
Vickers Hardness Est.
0.356
GPa
Ductility
Brittle
Anisotropy
1.038
Lame λ
47.244
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0380
Homogeneous Poisson ν
0.3470
Debye Temperature
284.8
K
Sound Velocity
2,110.8
m/s
Homogeneity
0.3470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12908
Reference Citation

The crystal structure and related material properties of ScAgSe2 were obtained from the Materials Project database (MP-ID: mp-12908, 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_ScAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90558424
_cell_length_b   3.90558410
_cell_length_c   6.61040586
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgSe2
_chemical_formula_sum   'Sc1 Ag1 Se2'
_cell_volume   87.32342379
_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
  Sc  Sc0  1  0.00000000  0.00000000  -0.00000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.50000000  1.0
  Se  Se2  1  0.33333300  0.66666700  0.23212153  1.0
  Se  Se3  1  0.66666700  0.33333300  0.76787847  1.0
Get direct link