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AcSe3

Elasticity Data ELA

MP-ID: mp-867800 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcSe3
MP-ID
mp-867800
Elements
2
Sites
8
Density
7.3961
g/cm³
Volume
208.30
ų
Cell a
6.2413
Å
Cell b
6.2413
Å
Cell c
6.1744
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
16.40 5.4052 12.0 (1,-1,0,0)
16.40 5.4052 23.9 (1,0,-1,0)
21.85 4.0670 23.4 (1,-1,0,1)
21.85 4.0670 46.7 (1,0,-1,1)
28.60 3.1207 9.6 (2,-1,-1,0)
28.60 3.1207 9.6 (1,-2,1,0)
28.60 3.1207 9.6 (1,1,-2,0)
28.92 3.0872 100.0 (0,0,0,2)
33.15 2.7026 17.3 (2,-2,0,0)
33.15 2.7026 17.3 (2,0,-2,0)
33.15 2.7026 17.3 (0,2,-2,0)
33.43 2.6808 8.8 (1,0,-1,2)
33.43 2.6808 4.4 (0,1,-1,2)
36.29 2.4758 81.4 (2,-2,0,1)
36.29 2.4758 81.4 (2,0,-2,1)
36.29 2.4758 81.4 (0,2,-2,1)
41.13 2.1947 7.6 (2,-1,-1,2)
41.13 2.1947 7.6 (1,-2,1,2)
41.13 2.1947 7.6 (1,1,-2,2)
44.56 2.0335 15.3 (2,-2,0,2)
44.56 2.0335 15.3 (2,0,-2,2)
44.56 2.0335 15.3 (0,2,-2,2)
46.84 1.9396 4.9 (3,-2,-1,1)
46.84 1.9395 9.8 (3,-1,-2,1)
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Energy Properties

Formation Energy/atom
-1.20692
eV/atom
Energy/atom
-29.09996
eV/atom
Energy above Hull
0.2780
eV/atom
Uncorrected Energy
-29.1000
eV/atom
Volume/atom
26.04
ų
c/a Ratio
0.9893

Electronic Properties

Metallic
Metal
Band Gap
0
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
55.602
GPa
GVRH
18.189
GPa
Young's Modulus E
49.202
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.057
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.394
Lame λ
43.476
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3940
Homogeneous Poisson ν
0.3530
Homogeneity
0.3530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867800
Reference Citation

The crystal structure and related material properties of AcSe3 were obtained from the Materials Project database (MP-ID: mp-867800, 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_AcSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24133844
_cell_length_b   6.24133600
_cell_length_c   6.17440021
_cell_angle_alpha   90.00000019
_cell_angle_beta   89.99999825
_cell_angle_gamma   120.00006272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcSe3
_chemical_formula_sum   'Ac2 Se6'
_cell_volume   208.29576001
_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
  Ac  Ac0  1  0.33333390  0.66666845  0.75000038  1.0
  Ac  Ac1  1  0.66666700  0.33333211  0.25000040  1.0
  Se  Se2  1  0.17393695  0.34787127  0.25000120  1.0
  Se  Se3  1  0.65212302  0.82605818  0.25000121  1.0
  Se  Se4  1  0.17394130  0.82605730  0.25000120  1.0
  Se  Se5  1  0.82606211  0.65212396  0.75000121  1.0
  Se  Se6  1  0.34787464  0.17394060  0.75000119  1.0
  Se  Se7  1  0.82606008  0.17394412  0.75000120  1.0
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