CaTcO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998432 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CaTcO3

MP-ID

mp-998432

Elements

Sites

Density

5.0591

g/cm³

Volume

61.08

Å³

Cell a

3.9272

Cell b

3.9387

Cell c

3.9485

α Angle

89.76

β Angle

89.88

γ Angle

89.96

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.52	3.9485	89.1	(0,0,1)
22.57	3.9387	89.0	(0,1,0)
22.64	3.9272	87.9	(1,0,0)
32.03	2.7944	100.0	(0,1,1)
32.11	2.7875	99.3	(1,0,1)
32.17	2.7827	98.8	(0,1,-1)
32.18	2.7818	98.8	(1,1,0)
32.18	2.7814	98.8	(1,0,-1)
32.20	2.7802	98.5	(1,-1,0)
45.97	1.9742	79.2	(0,0,2)
46.09	1.9693	78.2	(0,2,0)
46.23	1.9636	77.8	(2,0,0)
51.71	1.7679	8.8	(0,1,2)
51.78	1.7654	8.8	(1,0,2)
51.79	1.7653	8.9	(0,2,1)
51.88	1.7624	8.7	(1,0,-2)
51.89	1.7620	8.8	(0,1,-2)
51.93	1.7608	8.8	(1,2,0)
51.96	1.7600	8.9	(1,-2,0)
51.97	1.7597	8.7	(2,0,1)
51.98	1.7594	8.9	(0,2,-1)
52.03	1.7577	8.7	(2,1,0)
52.05	1.7569	8.7	(2,-1,0)
52.06	1.7567	8.7	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.36608

eV/atom

Energy/atom

-7.80810

eV/atom

Energy above Hull

0.1090

eV/atom

Uncorrected Energy

-7.3959

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.0054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0267

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaadxxbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998432

Reference Citation

The crystal structure and related material properties of CaTcO3 were obtained from the Materials Project database (MP-ID: mp-998432, 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   3.92718292
_cell_length_b   3.93870900
_cell_length_c   3.94851933
_cell_angle_alpha   89.75916015
_cell_angle_beta   89.87527471
_cell_angle_gamma   89.96474488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcO3
_chemical_formula_sum   'Ca1 Tc1 O3'
_cell_volume   61.07512273
_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  0.00284700  0.00165300  0.00491800  1.0
  Tc  Tc1  1  0.49972200  0.51320100  0.50178800  1.0
  O  O2  1  0.99953900  0.51658700  0.50295600  1.0
  O  O3  1  0.49765100  0.01371300  0.49873300  1.0
  O  O4  1  0.50023900  0.51484400  0.00160400  1.0

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