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NbTl3Se4

Elasticity Data ELA

MP-ID: mp-1025396 · Space group: I-43m (#217)

Basic Information

Formula
NbTl3Se4
MP-ID
mp-1025396
Elements
3
Sites
8
Density
6.7353
g/cm³
Volume
251.94
ų
Cell a
6.8914
Å
Cell b
6.8914
Å
Cell c
6.8914
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
22.34 3.9788 47.0 (1,1,-1)
27.46 3.2486 28.2 (1,1,0)
31.81 2.8134 100.0 (2,0,0)
35.68 2.5164 13.8 (2,1,-1)
39.22 2.2971 24.9 (1,1,1)
45.60 1.9894 10.3 (2,2,-2)
48.54 1.8756 8.9 (3,0,0)
51.35 1.7794 46.0 (3,1,-1)
54.05 1.6966 5.7 (2,1,1)
56.67 1.6243 28.9 (2,2,0)
64.10 1.4528 4.4 (3,2,-1)
66.46 1.4067 9.9 (4,0,0)
68.79 1.3647 5.0 (2,2,1)
71.08 1.3263 23.5 (3,1,1)
75.57 1.2582 7.1 (4,2,-2)
77.78 1.2279 2.6 (4,1,0)
79.98 1.1996 14.5 (3,3,-1)
82.15 1.1733 2.5 (4,2,-1)
84.32 1.1486 3.6 (2,2,2)
88.63 1.1035 6.7 (5,1,-1)
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Energy Properties

Formation Energy/atom
-0.82076
eV/atom
Energy/atom
-4.72068
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8927
eV/atom
Volume/atom
31.49
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.104
eV
Direct Gap
Yes
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
18.062
GPa
GVRH
7.445
GPa
Young's Modulus E
19.637
GPa
Poisson Ratio ν
0.319
Pugh Ratio K/G
2.426
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.486
Lame λ
13.099
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
1.4860
Homogeneous Poisson ν
0.3190
Debye Temperature
125.5
K
Sound Velocity
1,177.2
m/s
Homogeneity
0.3190

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025396
Reference Citation

The crystal structure and related material properties of NbTl3Se4 were obtained from the Materials Project database (MP-ID: mp-1025396, 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_NbTl3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89140294
_cell_length_b   6.89140294
_cell_length_c   6.89140294
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl3Se4
_chemical_formula_sum   'Nb1 Tl3 Se4'
_cell_volume   251.94227110
_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
  Nb  Nb0  1  -0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl2  1  0.50000000  0.00000000  0.50000000  1.0
  Tl  Tl3  1  -0.00000000  0.50000000  0.50000000  1.0
  Se  Se4  1  0.64970412  0.64970412  0.64970412  1.0
  Se  Se5  1  0.35029588  -0.00000000  -0.00000000  1.0
  Se  Se6  1  0.00000000  0.35029588  0.00000000  1.0
  Se  Se7  1  -0.00000000  0.00000000  0.35029588  1.0
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