Navigation

HEAS Data Platform · Materials Science Database

CrAgSe2

Elasticity Data ELA

MP-ID: mp-3532 · Space group: R3m (#160)

Basic Information

Formula
CrAgSe2
MP-ID
mp-3532
Elements
3
Sites
4
Density
6.2240
g/cm³
Volume
84.78
ų
Cell a
7.3413
Å
Cell b
7.3413
Å
Cell c
7.3413
Å
α Angle
29.47
°
β Angle
29.47
°
γ Angle
29.47
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
12.61 7.0175 10.3 (1,1,1)
25.38 3.5087 10.1 (2,2,2)
27.91 3.1972 70.6 (1,0,0)
28.88 3.0920 100.0 (1,1,0)
32.49 2.7558 37.6 (2,1,1)
34.98 2.5651 20.9 (2,1,2)
34.98 2.5651 10.5 (2,2,1)
38.49 2.3392 14.6 (3,3,3)
40.98 2.2026 33.9 (2,2,3)
40.98 2.2026 67.8 (3,2,2)
44.38 2.0413 32.2 (3,2,3)
44.38 2.0413 16.1 (3,3,2)
48.76 1.8675 82.3 (1,0,-1)
50.58 1.8047 1.5 (2,0,1)
51.81 1.7645 3.4 (3,3,4)
51.81 1.7645 6.8 (4,3,3)
52.14 1.7544 5.2 (4,4,4)
55.76 1.6486 2.1 (2,1,3)
55.76 1.6486 4.1 (3,2,1)
55.81 1.6471 8.5 (4,3,4)
55.81 1.6471 4.2 (4,4,3)
57.12 1.6126 5.7 (1,1,-1)
57.12 1.6126 2.8 (1,-1,-1)
57.67 1.5986 4.6 (0,0,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.59607
eV/atom
Energy/atom
-5.46803
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8380
eV/atom
Volume/atom
21.20
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.222
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.035380
μB/ų

Elastic Properties

KVRH
62.714
GPa
GVRH
22.960
GPa
Young's Modulus E
61.388
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.731
Vickers Hardness Est.
0.860
GPa
Ductility
Brittle
Anisotropy
0.367
Lame λ
47.407
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
0.3670
Homogeneous Poisson ν
0.3370
Debye Temperature
291.5
K
Sound Velocity
2,155.6
m/s
Homogeneity
0.3370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3532
Reference Citation

The crystal structure and related material properties of CrAgSe2 were obtained from the Materials Project database (MP-ID: mp-3532, 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_CrAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34131411
_cell_length_b   7.34131431
_cell_length_c   7.34131527
_cell_angle_alpha   29.47459481
_cell_angle_beta   29.47459402
_cell_angle_gamma   29.47459563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAgSe2
_chemical_formula_sum   'Cr1 Ag1 Se2'
_cell_volume   84.78312532
_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
  Cr  Cr0  1  -0.00011694  -0.00011694  -0.00011694  1.0
  Ag  Ag1  1  0.15082652  0.15082652  0.15082652  1.0
  Se  Se2  1  0.27089067  0.27089067  0.27089067  1.0
  Se  Se3  1  0.73419875  0.73419875  0.73419875  1.0
Get direct link