Basic Information
Formula
TlNiO3
MP-ID
mp-998845
Elements
3
Sites
10
Density
9.4504
g/cm³
Volume
109.32
ų
Cell a
5.3775
Å
Cell b
5.3775
Å
Cell c
5.3775
Å
α Angle
59.74
°
β Angle
59.74
°
γ Angle
59.74
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.44 | 3.7951 | 57.9 | (1,1,0) |
| 33.32 | 2.6887 | 100.0 | (2,1,1) |
| 33.46 | 2.6783 | 93.1 | (1,0,-1) |
| 39.39 | 2.2877 | 2.1 | (2,1,0) |
| 41.03 | 2.1996 | 9.7 | (2,2,2) |
| 41.26 | 2.1883 | 23.7 | (2,0,0) |
| 47.94 | 1.8975 | 47.4 | (2,2,0) |
| 53.94 | 1.6998 | 15.8 | (3,2,1) |
| 54.12 | 1.6946 | 14.8 | (2,1,-1) |
| 59.47 | 1.5543 | 18.6 | (3,3,2) |
| 59.72 | 1.5483 | 40.0 | (3,1,0) |
| 59.81 | 1.5463 | 23.6 | (2,-1,-1) |
| 69.98 | 1.3444 | 13.4 | (4,2,2) |
| 70.29 | 1.3392 | 12.9 | (2,0,-2) |
| 74.79 | 1.2694 | 4.3 | (4,3,3) |
| 75.09 | 1.2650 | 8.1 | (3,3,0) |
| 75.25 | 1.2629 | 5.1 | (3,0,-1) |
| 79.83 | 1.2015 | 16.1 | (4,3,1) |
| 80.05 | 1.1987 | 5.2 | (3,-1,2) |
| 80.05 | 1.1987 | 10.4 | (3,2,-1) |
| 84.45 | 1.1471 | 3.5 | (4,4,2) |
| 84.75 | 1.1439 | 5.5 | (4,2,0) |
| 84.90 | 1.1423 | 2.3 | (2,2,-2) |
| 89.01 | 1.0998 | 2.2 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.93631
eV/atom
Energy/atom
-5.53541
eV/atom
Energy above Hull
0.1024
eV/atom
Uncorrected Energy
-4.6150
eV/atom
Volume/atom
10.93
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
2.0017
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.018310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.466
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998845
Reference Citation
The crystal structure and related material properties of TlNiO3 were obtained from the Materials Project database (MP-ID: mp-998845, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TlNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37748955
_cell_length_b 5.37748955
_cell_length_c 5.37748953
_cell_angle_alpha 59.74406927
_cell_angle_beta 59.74406927
_cell_angle_gamma 59.74407030
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiO3
_chemical_formula_sum 'Tl2 Ni2 O6'
_cell_volume 109.31815844
_cell_formula_units_Z 2
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 0.26952000 0.26952000 0.26952000 1.0
Tl Tl1 1 0.76952000 0.76952000 0.76952000 1.0
Ni Ni2 1 0.00598600 0.00598600 0.00598600 1.0
Ni Ni3 1 0.50598600 0.50598600 0.50598600 1.0
O O4 1 0.84742400 0.24300600 0.66256300 1.0
O O5 1 0.66256300 0.84742400 0.24300600 1.0
O O6 1 0.24300600 0.66256300 0.84742400 1.0
O O7 1 0.34742400 0.16256300 0.74300600 1.0
O O8 1 0.16256300 0.74300600 0.34742400 1.0
O O9 1 0.74300600 0.34742400 0.16256300 1.0
