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AcTe3

Elasticity Data ELA

MP-ID: mp-865558 · Space group: I4/mmm (#139)

Basic Information

Formula
AcTe3
MP-ID
mp-865558
Elements
2
Sites
4
Density
7.7936
g/cm³
Volume
129.93
ų
Cell a
6.8013
Å
Cell b
6.8013
Å
Cell c
6.8013
Å
α Angle
139.79
°
β Angle
139.79
°
γ Angle
58.17
°
Space Group
I4/mmm
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 23)
2θd (Å)Ihkl
14.90 5.9438 3.4 (1,1,-1)
20.41 4.3510 6.9 (1,0,0)
26.97 3.3060 1.8 (0,0,1)
29.55 3.0229 2.9 (2,1,-1)
30.07 2.9719 27.0 (2,2,-2)
30.95 2.8892 100.0 (1,1,0)
38.51 2.3377 27.8 (1,-1,1)
40.83 2.2102 1.3 (2,2,-1)
41.51 2.1755 1.2 (2,0,0)
42.66 2.1192 1.2 (3,2,-2)
43.97 2.0593 2.1 (1,0,1)
49.28 1.8493 1.6 (2,1,0)
49.62 1.8374 26.9 (3,1,-1)
53.95 1.6995 21.0 (3,3,-2)
55.60 1.6530 9.6 (0,0,2)
62.50 1.4859 3.4 (4,4,-4)
64.51 1.4446 12.3 (2,2,0)
65.00 1.4348 24.0 (2,0,1)
75.87 1.2540 7.7 (5,3,-3)
81.17 1.1849 12.9 (4,2,-1)
82.53 1.1689 3.1 (2,-2,2)
87.13 1.1186 5.5 (5,5,-4)
88.47 1.1051 5.4 (4,4,-2)
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Energy Properties

Formation Energy/atom
-1.01837
eV/atom
Energy/atom
-37.24066
eV/atom
Energy above Hull
0.2311
eV/atom
Uncorrected Energy
-37.2407
eV/atom
Volume/atom
32.48
ų
c/a Ratio
1.0000

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
47.939
GPa
GVRH
20.884
GPa
Young's Modulus E
54.708
GPa
Poisson Ratio ν
0.310
Pugh Ratio K/G
2.295
Vickers Hardness Est.
1.476
GPa
Ductility
Brittle
Anisotropy
1.281
Lame λ
34.016
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
1.2810
Homogeneous Poisson ν
0.3100
Homogeneity
0.3100

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865558
Reference Citation

The crystal structure and related material properties of AcTe3 were obtained from the Materials Project database (MP-ID: mp-865558, 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_AcTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80133320
_cell_length_b   6.80133320
_cell_length_c   6.80133320
_cell_angle_alpha   139.79353954
_cell_angle_beta   139.79353954
_cell_angle_gamma   58.16691383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcTe3
_chemical_formula_sum   'Ac1 Te3'
_cell_volume   129.92752164
_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
  Ac  Ac0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Te  Te1  1  0.75000000  0.25000000  0.49999900  1.0
  Te  Te2  1  0.25000000  0.75000000  0.49999900  1.0
  Te  Te3  1  0.50000000  0.50000000  -0.00000000  1.0
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