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AlTlSe2

Elasticity Data ELA

MP-ID: mp-9579 · Space group: I4/mcm (#140)

Basic Information

Formula
AlTlSe2
MP-ID
mp-9579
Elements
3
Sites
8
Density
6.0783
g/cm³
Volume
212.70
ų
Cell a
6.3826
Å
Cell b
6.5962
Å
Cell c
6.5962
Å
α Angle
76.46
°
β Angle
61.07
°
γ Angle
61.07
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
15.35 5.7728 84.5 (0,1,0)
21.77 4.0820 72.0 (0,1,1)
27.96 3.1913 3.1 (2,1,1)
28.16 3.1692 76.7 (1,1,-1)
28.16 3.1692 11.0 (1,2,1)
30.98 2.8864 35.4 (0,0,2)
30.98 2.8864 35.4 (0,2,0)
32.05 2.7929 100.0 (2,1,0)
34.75 2.5817 27.8 (0,1,-2)
34.75 2.5817 83.3 (0,2,1)
35.71 2.5141 96.5 (2,0,0)
35.71 2.5141 32.2 (2,2,2)
42.22 2.1407 29.9 (2,1,-1)
42.22 2.1407 10.0 (2,3,1)
42.36 2.1340 1.2 (1,1,-2)
44.39 2.0410 2.9 (0,2,-2)
44.39 2.0410 2.9 (0,2,2)
45.17 2.0071 7.8 (2,0,-1)
45.17 2.0071 4.7 (2,3,0)
48.11 1.8911 3.0 (1,-1,3)
48.11 1.8911 8.9 (1,-2,2)
49.59 1.8382 11.1 (3,1,0)
49.59 1.8382 6.7 (3,3,1)
49.96 1.8255 32.6 (0,3,-1)
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Energy Properties

Formation Energy/atom
-0.89128
eV/atom
Energy/atom
-23.02491
eV/atom
Energy above Hull
0.0091
eV/atom
Uncorrected Energy
-23.0249
eV/atom
Volume/atom
26.59
ų
c/a Ratio
1.0335

Electronic Properties

Metallic
Non-metal
Band Gap
0.584
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
27.221
GPa
GVRH
13.611
GPa
Young's Modulus E
35.000
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.000
Vickers Hardness Est.
1.094
GPa
Ductility
Brittle
Anisotropy
1.016
Lame λ
18.147
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
1.0160
Homogeneous Poisson ν
0.2860
Debye Temperature
197.9
K
Sound Velocity
1,668.5
m/s
Homogeneity
0.2860

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9579
Reference Citation

The crystal structure and related material properties of AlTlSe2 were obtained from the Materials Project database (MP-ID: mp-9579, 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_AlTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38256238
_cell_length_b   6.59614944
_cell_length_c   6.59615009
_cell_angle_alpha   76.46309589
_cell_angle_beta   61.06549103
_cell_angle_gamma   61.06549191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSe2
_chemical_formula_sum   'Al2 Tl2 Se4'
_cell_volume   212.69838678
_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
  Al  Al0  1  0.25000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.75000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.75000000  0.00000000  0.00000000  1.0
  Tl  Tl3  1  0.25000000  -0.00000000  0.00000000  1.0
  Se  Se4  1  0.84299724  0.50000000  0.81400453  1.0
  Se  Se5  1  0.65700276  0.18599547  0.50000000  1.0
  Se  Se6  1  0.15700276  0.50000000  0.18599547  1.0
  Se  Se7  1  0.34299724  0.81400453  0.50000000  1.0
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