TlNO3

Elasticity Data ELA

MP-ID: mp-5915 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TlNO3

MP-ID

mp-5915

Elements

Sites

Density

5.9321

g/cm³

Volume

596.55

Å³

Cell a

6.1805

Cell b

7.9133

Cell c

12.1973

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.08	5.5131	4.4	(1,0,1)
20.46	4.3410	66.0	(1,0,2)
22.47	3.9567	26.5	(0,2,0)
26.24	3.3967	1.2	(1,0,3)
27.75	3.2145	4.6	(1,2,1)
28.89	3.0902	20.5	(2,0,0)
29.29	3.0493	28.9	(0,0,4)
29.83	2.9956	8.9	(2,0,1)
30.57	2.9243	100.0	(1,2,2)
34.81	2.5773	3.0	(1,2,3)
36.52	2.4603	4.8	(2,0,3)
36.91	2.4355	18.8	(2,2,0)
37.14	2.4210	1.1	(0,3,2)
37.23	2.4153	26.2	(0,2,4)
37.66	2.3883	7.9	(2,2,1)
41.61	2.1705	17.2	(2,0,4)
43.31	2.0893	4.0	(2,2,3)
44.61	2.0314	3.5	(3,0,1)
45.87	1.9783	9.4	(0,4,0)
46.53	1.9518	6.6	(3,0,2)
47.06	1.9311	11.6	(1,0,6)
47.48	1.9148	2.9	(2,0,5)
47.80	1.9030	16.1	(2,2,4)
48.91	1.8621	1.0	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.98751

eV/atom

Energy/atom

-6.09823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6260

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

2.787

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

21.657

GPa

G_VRH

8.290

GPa

Young's Modulus E

22.056

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.612

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.823

Lame λ

16.130

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

0.200

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8230

Homogeneous Poisson ν

0.3300

Debye Temperature

171.3

Sound Velocity

1,325.6

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (2)

aaabqqhd aaagaetw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-5915

Reference Citation

The crystal structure and related material properties of TlNO3 were obtained from the Materials Project database (MP-ID: mp-5915, 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

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Raw CIF Data

# generated using pymatgen
data_TlNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18047927
_cell_length_b   7.91332221
_cell_length_c   12.19729243
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNO3
_chemical_formula_sum   'Tl8 N8 O24'
_cell_volume   596.54668912
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.29469024  0.99556111  0.37302795  1.0
  Tl  Tl1  1  0.79469024  0.00443889  0.12697205  1.0
  Tl  Tl2  1  0.70530976  0.49556111  0.62697205  1.0
  Tl  Tl3  1  0.20530976  0.50443889  0.87302795  1.0
  Tl  Tl4  1  0.70530976  0.00443889  0.62697205  1.0
  Tl  Tl5  1  0.20530976  0.99556111  0.87302795  1.0
  Tl  Tl6  1  0.29469024  0.50443889  0.37302795  1.0
  Tl  Tl7  1  0.79469024  0.49556111  0.12697205  1.0
  N  N8  1  0.66259654  0.25000000  0.86132678  1.0
  N  N9  1  0.16259654  0.75000000  0.63867322  1.0
  N  N10  1  0.33740346  0.75000000  0.13867322  1.0
  N  N11  1  0.83740346  0.25000000  0.36132678  1.0
  N  N12  1  0.73366056  0.75000000  0.89108053  1.0
  N  N13  1  0.23366056  0.25000000  0.60891947  1.0
  N  N14  1  0.26633944  0.25000000  0.10891947  1.0
  N  N15  1  0.76633944  0.75000000  0.39108053  1.0
  O  O16  1  0.64776725  0.25000000  0.32486052  1.0
  O  O17  1  0.14776725  0.75000000  0.17513948  1.0
  O  O18  1  0.35223275  0.75000000  0.67513948  1.0
  O  O19  1  0.85223275  0.25000000  0.82486052  1.0
  O  O20  1  0.87815635  0.25000000  0.46197219  1.0
  O  O21  1  0.37815635  0.75000000  0.03802781  1.0
  O  O22  1  0.12184365  0.75000000  0.53802781  1.0
  O  O23  1  0.62184365  0.25000000  0.96197219  1.0
  O  O24  1  0.83772438  0.88860045  0.35670684  1.0
  O  O25  1  0.33772438  0.11139955  0.14329316  1.0
  O  O26  1  0.16227562  0.38860045  0.64329316  1.0
  O  O27  1  0.66227562  0.61139955  0.85670684  1.0
  O  O28  1  0.16227562  0.11139955  0.64329316  1.0
  O  O29  1  0.66227562  0.88860045  0.85670684  1.0
  O  O30  1  0.83772438  0.61139955  0.35670684  1.0
  O  O31  1  0.33772438  0.38860045  0.14329316  1.0
  O  O32  1  0.61575003  0.75000000  0.46270680  1.0
  O  O33  1  0.11575003  0.25000000  0.03729320  1.0
  O  O34  1  0.38424997  0.25000000  0.53729320  1.0
  O  O35  1  0.88424997  0.75000000  0.96270680  1.0
  O  O36  1  0.99458025  0.25000000  0.29321311  1.0
  O  O37  1  0.49458025  0.75000000  0.20678689  1.0
  O  O38  1  0.00541975  0.75000000  0.70678689  1.0
  O  O39  1  0.50541975  0.25000000  0.79321311  1.0

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