Basic Information
Formula
CaTcO3
MP-ID
mp-998525
Elements
3
Sites
5
Density
5.0590
g/cm³
Volume
61.08
ų
Cell a
3.9379
Å
Cell b
3.9379
Å
Cell c
3.9387
Å
α Angle
89.86
°
β Angle
89.86
°
γ Angle
89.88
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 22.57 | 3.9387 | 44.8 | (0,0,1) |
| 22.58 | 3.9378 | 89.0 | (1,0,0) |
| 32.10 | 2.7881 | 100.0 | (1,0,1) |
| 32.11 | 2.7875 | 50.0 | (1,1,0) |
| 32.18 | 2.7815 | 49.7 | (1,-1,0) |
| 32.18 | 2.7814 | 99.3 | (1,0,-1) |
| 46.09 | 1.9693 | 39.4 | (0,0,2) |
| 46.10 | 1.9689 | 79.0 | (2,0,0) |
| 51.86 | 1.7631 | 8.9 | (1,0,2) |
| 51.87 | 1.7628 | 8.8 | (2,0,1) |
| 51.87 | 1.7626 | 8.8 | (2,1,0) |
| 51.97 | 1.7597 | 9.0 | (1,0,-2) |
| 51.97 | 1.7595 | 8.8 | (2,-1,0) |
| 51.97 | 1.7594 | 8.8 | (2,0,-1) |
| 57.18 | 1.6110 | 9.4 | (1,1,2) |
| 57.19 | 1.6108 | 18.8 | (2,1,1) |
| 57.32 | 1.6073 | 18.6 | (1,-1,2) |
| 57.33 | 1.6072 | 18.7 | (2,-1,1) |
| 57.34 | 1.6069 | 18.6 | (2,1,-1) |
| 57.38 | 1.6059 | 18.6 | (2,-1,-1) |
| 57.38 | 1.6059 | 9.2 | (1,1,-2) |
| 67.15 | 1.3941 | 22.4 | (2,0,2) |
| 67.16 | 1.3938 | 11.2 | (2,2,0) |
| 67.33 | 1.3907 | 11.1 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-2.36616
eV/atom
Energy/atom
-7.80819
eV/atom
Energy above Hull
0.1090
eV/atom
Uncorrected Energy
-7.3960
eV/atom
Volume/atom
12.22
ų
c/a Ratio
1.0002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0419
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.206%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0156
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998525
Reference Citation
The crystal structure and related material properties of CaTcO3 were obtained from the Materials Project database (MP-ID: mp-998525, 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_CaTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93786515
_cell_length_b 3.93786515
_cell_length_c 3.93870991
_cell_angle_alpha 89.86167546
_cell_angle_beta 89.86167546
_cell_angle_gamma 89.87528429
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTcO3
_chemical_formula_sum 'Ca1 Tc1 O3'
_cell_volume 61.07621567
_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
Ca Ca0 1 0.99508200 0.99508200 0.99834700 1.0
Tc Tc1 1 0.49821000 0.49821000 0.48679900 1.0
O O2 1 0.49704400 0.99839000 0.48341300 1.0
O O3 1 0.50077300 0.50077300 0.98628700 1.0
O O4 1 0.99839000 0.49704400 0.48341300 1.0
