Basic Information
Formula
TlNiO3
MP-ID
mp-998781
Elements
3
Sites
5
Density
8.9566
g/cm³
Volume
57.67
ų
Cell a
3.7827
Å
Cell b
3.9131
Å
Cell c
3.9347
Å
α Angle
81.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 22.82 | 3.8962 | 30.1 | (0,0,1) |
| 22.95 | 3.8748 | 30.2 | (0,1,0) |
| 23.52 | 3.7827 | 25.2 | (1,0,0) |
| 30.17 | 2.9619 | 66.7 | (0,1,1) |
| 33.00 | 2.7140 | 100.0 | (1,0,1) |
| 33.10 | 2.7068 | 97.7 | (1,1,0) |
| 34.86 | 2.5737 | 48.2 | (0,1,-1) |
| 38.61 | 2.3321 | 34.4 | (1,1,1) |
| 42.48 | 2.1279 | 23.0 | (1,1,-1) |
| 46.62 | 1.9481 | 26.8 | (0,0,2) |
| 46.90 | 1.9374 | 26.0 | (0,2,0) |
| 48.11 | 1.8914 | 27.6 | (2,0,0) |
| 49.34 | 1.8470 | 4.0 | (0,1,2) |
| 49.53 | 1.8402 | 3.3 | (0,2,1) |
| 52.86 | 1.7319 | 8.3 | (1,0,2) |
| 53.11 | 1.7244 | 9.7 | (1,2,0) |
| 53.88 | 1.7015 | 6.9 | (2,0,1) |
| 53.95 | 1.6997 | 7.0 | (2,1,0) |
| 55.35 | 1.6598 | 25.8 | (1,1,2) |
| 55.53 | 1.6548 | 25.7 | (1,2,1) |
| 55.69 | 1.6505 | 3.0 | (0,1,-2) |
| 55.87 | 1.6456 | 3.0 | (0,2,-1) |
| 57.84 | 1.5941 | 21.7 | (2,1,1) |
| 60.77 | 1.5241 | 19.3 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.73406
eV/atom
Energy/atom
-5.33316
eV/atom
Energy above Hull
0.3046
eV/atom
Uncorrected Energy
-4.4128
eV/atom
Volume/atom
11.53
ų
c/a Ratio
1.0402
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9863
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.017100
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
C
Score
0.334
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998781
Reference Citation
The crystal structure and related material properties of TlNiO3 were obtained from the Materials Project database (MP-ID: mp-998781, 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 3.78272400
_cell_length_b 3.91312700
_cell_length_c 3.93473188
_cell_angle_alpha 81.97739594
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiO3
_chemical_formula_sum 'Tl1 Ni1 O3'
_cell_volume 57.67298152
_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
Tl Tl0 1 0.00000000 0.97626700 0.01116800 1.0
Ni Ni1 1 0.50000000 0.50041800 0.50201200 1.0
O O2 1 0.00000000 0.43778300 0.57634400 1.0
O O3 1 0.50000000 0.01856700 0.39479300 1.0
O O4 1 0.50000000 0.60696200 0.98568200 1.0
