Basic Information
Formula
CaTcO3
MP-ID
mp-998543
Elements
3
Sites
10
Density
5.1701
g/cm³
Volume
119.53
ų
Cell a
5.4994
Å
Cell b
5.4994
Å
Cell c
5.4994
Å
α Angle
60.72
°
β Angle
60.72
°
γ Angle
60.72
°
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 |
|---|---|---|---|
| 22.75 | 3.9095 | 77.0 | (1,1,0) |
| 32.20 | 2.7798 | 30.6 | (1,-1,0) |
| 32.20 | 2.7798 | 61.2 | (1,0,-1) |
| 32.57 | 2.7494 | 100.0 | (2,1,1) |
| 38.13 | 2.3599 | 2.3 | (2,0,1) |
| 38.13 | 2.3599 | 4.6 | (2,1,0) |
| 39.79 | 2.2655 | 2.5 | (2,0,0) |
| 46.46 | 1.9548 | 42.3 | (2,0,2) |
| 46.46 | 1.9548 | 21.2 | (2,2,0) |
| 50.62 | 1.8032 | 1.3 | (2,0,-1) |
| 52.08 | 1.7561 | 13.4 | (2,1,-1) |
| 52.57 | 1.7407 | 20.2 | (3,2,1) |
| 57.42 | 1.6049 | 26.8 | (2,-1,-1) |
| 57.65 | 1.5990 | 40.6 | (3,1,0) |
| 58.34 | 1.5816 | 17.5 | (3,3,2) |
| 67.38 | 1.3899 | 14.9 | (2,0,-2) |
| 68.22 | 1.3747 | 17.3 | (4,2,2) |
| 72.13 | 1.3096 | 2.3 | (3,-1,0) |
| 72.13 | 1.3096 | 4.7 | (3,0,-1) |
| 72.54 | 1.3032 | 2.2 | (3,0,3) |
| 72.54 | 1.3032 | 1.1 | (1,1,4) |
| 73.36 | 1.2906 | 3.6 | (4,3,3) |
| 76.85 | 1.2404 | 14.0 | (3,2,-1) |
| 77.46 | 1.2322 | 10.5 | (4,1,3) |
Energy Properties
Formation Energy/atom
-2.44563
eV/atom
Energy/atom
-7.88765
eV/atom
Energy above Hull
0.0295
eV/atom
Uncorrected Energy
-7.4755
eV/atom
Volume/atom
11.95
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
3.1006
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025940
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-998543
Reference Citation
The crystal structure and related material properties of CaTcO3 were obtained from the Materials Project database (MP-ID: mp-998543, 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 5.49936721
_cell_length_b 5.49936721
_cell_length_c 5.49936725
_cell_angle_alpha 60.72498468
_cell_angle_beta 60.72498468
_cell_angle_gamma 60.72498979
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTcO3
_chemical_formula_sum 'Ca2 Tc2 O6'
_cell_volume 119.52833820
_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
Ca Ca0 1 0.73501800 0.73501800 0.73501800 1.0
Ca Ca1 1 0.23501800 0.23501800 0.23501800 1.0
Tc Tc2 1 0.99501800 0.99501800 0.99501800 1.0
Tc Tc3 1 0.49501800 0.49501800 0.49501800 1.0
O O4 1 0.32768300 0.75006100 0.16372700 1.0
O O5 1 0.75006100 0.16372700 0.32768300 1.0
O O6 1 0.16372700 0.32768300 0.75006100 1.0
O O7 1 0.25006100 0.82768300 0.66372700 1.0
O O8 1 0.66372700 0.25006100 0.82768300 1.0
O O9 1 0.82768300 0.66372700 0.25006100 1.0
