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HEAS Data Platform · Materials Science Database

NbTlO3

Elasticity Data ELA

MP-ID: mp-977408 · Space group: Pm-3m (#221)

Basic Information

Formula
NbTlO3
MP-ID
mp-977408
Elements
3
Sites
5
Density
8.2673
g/cm³
Volume
69.35
ų
Cell a
4.1086
Å
Cell b
4.1086
Å
Cell c
4.1086
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 13)
2θd (Å)Ihkl
21.63 4.1086 10.4 (1,0,0)
30.78 2.9052 100.0 (1,1,0)
37.93 2.3721 11.6 (1,1,1)
44.08 2.0543 28.3 (2,0,0)
49.62 1.8374 5.8 (2,1,0)
54.72 1.6773 40.7 (2,1,1)
64.11 1.4526 17.7 (2,2,0)
68.52 1.3695 3.1 (2,2,1)
72.79 1.2992 17.7 (3,1,0)
76.97 1.2388 4.0 (3,1,1)
81.08 1.1860 6.0 (2,2,2)
85.15 1.1395 1.5 (3,2,0)
89.19 1.0981 21.9 (3,2,1)
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Energy Properties

Formation Energy/atom
-2.36247
eV/atom
Energy/atom
-7.82580
eV/atom
Energy above Hull
0.0907
eV/atom
Uncorrected Energy
-7.4136
eV/atom
Volume/atom
13.87
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.112
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
176.002
GPa
GVRH
93.616
GPa
Young's Modulus E
238.552
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.880
Vickers Hardness Est.
10.599
GPa
Ductility
Brittle
Anisotropy
0.221
Lame λ
113.591
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2210
Homogeneous Poisson ν
0.2740
Debye Temperature
487.9
K
Sound Velocity
3,746.6
m/s
Homogeneity
0.2740

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977408
Reference Citation

The crystal structure and related material properties of NbTlO3 were obtained from the Materials Project database (MP-ID: mp-977408, 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_NbTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10855100
_cell_length_b   4.10855100
_cell_length_c   4.10855100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlO3
_chemical_formula_sum   'Nb1 Tl1 O3'
_cell_volume   69.35312693
_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  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
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