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HEAS Data Platform · Materials Science Database

NaTmO2

Elasticity Data ELA

MP-ID: mp-754825 · Space group: R-3m (#166)

Basic Information

Formula
NaTmO2
MP-ID
mp-754825
Elements
3
Sites
4
Density
7.0820
g/cm³
Volume
52.50
ų
Cell a
3.3322
Å
Cell b
5.7890
Å
Cell c
3.3322
Å
α Angle
106.73
°
β Angle
60.00
°
γ Angle
106.73
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
16.23 5.4600 100.0 (0,1,0)
31.48 2.8420 51.9 (1,0,0)
32.81 2.7300 20.9 (0,2,0)
32.91 2.7218 19.8 (0,1,-1)
32.91 2.7218 39.6 (1,0,1)
38.15 2.3589 78.5 (1,1,0)
41.71 2.1655 7.1 (0,2,-1)
41.71 2.1655 14.1 (1,-2,0)
50.12 1.8200 3.8 (0,3,0)
50.19 1.8176 6.2 (0,2,1)
50.19 1.8176 12.4 (1,2,0)
54.99 1.6699 8.3 (0,3,-1)
54.99 1.6699 16.7 (1,-3,0)
55.12 1.6661 26.2 (1,0,-1)
57.86 1.5936 14.5 (1,1,-1)
57.86 1.5936 7.2 (2,-2,1)
64.87 1.4373 2.3 (0,1,-2)
64.87 1.4373 4.6 (2,-1,0)
65.53 1.4245 9.8 (1,3,0)
65.65 1.4222 12.2 (1,2,-1)
65.65 1.4222 6.1 (2,-3,1)
65.71 1.4210 3.0 (0,0,2)
65.71 1.4210 5.9 (2,0,0)
68.77 1.3650 3.9 (0,4,0)
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Energy Properties

Formation Energy/atom
-3.21012
eV/atom
Energy/atom
-7.14016
eV/atom
Energy above Hull
0.0038
eV/atom
Uncorrected Energy
-15.8271
eV/atom
Volume/atom
13.13
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.073
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
89.390
GPa
GVRH
53.390
GPa
Young's Modulus E
133.576
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.674
Vickers Hardness Est.
8.213
GPa
Ductility
Ductile
Anisotropy
1.264
Lame λ
53.797
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
1.2640
Homogeneous Poisson ν
0.2510
Debye Temperature
821.5
K
Sound Velocity
3,048.6
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754825
Reference Citation

The crystal structure and related material properties of NaTmO2 were obtained from the Materials Project database (MP-ID: mp-754825, 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_NaTmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33224084
_cell_length_b   5.78898896
_cell_length_c   3.33224134
_cell_angle_alpha   106.72680238
_cell_angle_beta   60.00000500
_cell_angle_gamma   106.72680148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTmO2
_chemical_formula_sum   'Na1 Tm1 O2'
_cell_volume   52.50402588
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O2  1  0.26304552  0.78913556  0.26304552  1.0
  O  O3  1  0.73695448  0.21086444  0.73695448  1.0
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