TbGaCoO5
High-Entropy Materials HEAMP-ID: mp-3295544 · Space group: Pbam (#55)
Basic Information
Formula
TbGaCoO5
MP-ID
mp-3295544
Elements
4
Sites
32
Density
7.0946
g/cm³
Volume
344.14
ų
Cell a
5.6483
Å
Cell b
7.1890
Å
Cell c
8.4752
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 15.69 | 5.6483 | 23.7 | (1,0,0) |
| 20.96 | 4.2376 | 1.4 | (0,0,2) |
| 22.60 | 3.9340 | 1.1 | (1,1,1) |
| 24.38 | 3.6506 | 5.3 | (0,1,2) |
| 24.77 | 3.5945 | 7.1 | (0,2,0) |
| 26.29 | 3.3897 | 10.2 | (1,0,2) |
| 26.94 | 3.3092 | 6.9 | (0,2,1) |
| 29.13 | 3.0660 | 68.1 | (1,1,2) |
| 29.45 | 3.0325 | 2.3 | (1,2,0) |
| 31.33 | 2.8552 | 100.0 | (1,2,1) |
| 31.68 | 2.8242 | 15.1 | (2,0,0) |
| 32.67 | 2.7412 | 5.7 | (0,2,2) |
| 34.10 | 2.6293 | 39.8 | (0,1,3) |
| 35.76 | 2.5106 | 27.3 | (2,1,1) |
| 37.74 | 2.3837 | 4.5 | (1,1,3) |
| 38.30 | 2.3501 | 13.7 | (2,0,2) |
| 39.06 | 2.3059 | 6.8 | (0,3,1) |
| 40.63 | 2.2207 | 6.7 | (2,2,0) |
| 42.06 | 2.1482 | 17.4 | (2,2,1) |
| 42.34 | 2.1349 | 2.1 | (1,3,1) |
| 44.58 | 2.0324 | 8.0 | (0,1,4) |
| 46.15 | 1.9670 | 4.5 | (2,2,2) |
| 46.41 | 1.9567 | 18.0 | (1,3,2) |
| 47.23 | 1.9244 | 16.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-2.33767
eV/atom
Energy/atom
-13.05843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0584
eV/atom
Volume/atom
10.75
ų
c/a Ratio
1.5005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0009
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.011630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
51.6664
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.047%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9181
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.086
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295544
Reference Citation
The crystal structure and related material properties of TbGaCoO5 were obtained from the Materials Project database (MP-ID: mp-3295544, 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_TbGaCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64832797
_cell_length_b 7.18895472
_cell_length_c 8.47516706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaCoO5
_chemical_formula_sum 'Tb4 Ga4 Co4 O20'
_cell_volume 344.13902365
_cell_formula_units_Z 4
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
Tb Tb0 1 0.50000000 0.36553106 0.32889099 1.0
Tb Tb1 1 0.50000000 0.63446894 0.67110901 1.0
Tb Tb2 1 0.50000000 0.13446894 0.82889099 1.0
Tb Tb3 1 0.50000000 0.86553106 0.17110901 1.0
Ga Ga4 1 0.00000000 0.10829532 0.14670367 1.0
Ga Ga5 1 0.00000000 0.89170468 0.85329633 1.0
Ga Ga6 1 0.00000000 0.39170468 0.64670367 1.0
Ga Ga7 1 0.00000000 0.60829532 0.35329633 1.0
Co Co8 1 0.24825829 0.00000000 0.50000000 1.0
Co Co9 1 0.75174171 0.00000000 0.50000000 1.0
Co Co10 1 0.75174171 0.50000000 0.00000000 1.0
Co Co11 1 0.24825829 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.34289357 0.05351771 1.0
O O13 1 0.50000000 0.65710643 0.94648229 1.0
O O14 1 0.50000000 0.15710643 0.55351771 1.0
O O15 1 0.50000000 0.84289357 0.44648229 1.0
O O16 1 0.22857062 0.00000000 0.00000000 1.0
O O17 1 0.77142938 0.00000000 0.00000000 1.0
O O18 1 0.77142938 0.50000000 0.50000000 1.0
O O19 1 0.22857062 0.50000000 0.50000000 1.0
O O20 1 0.25684926 0.10255307 0.29383940 1.0
O O21 1 0.74315074 0.89744693 0.70616060 1.0
O O22 1 0.25684926 0.89744693 0.70616060 1.0
O O23 1 0.74315074 0.39744693 0.79383940 1.0
O O24 1 0.74315074 0.10255307 0.29383940 1.0
O O25 1 0.25684926 0.60255307 0.20616060 1.0
O O26 1 0.74315074 0.60255307 0.20616060 1.0
O O27 1 0.25684926 0.39744693 0.79383940 1.0
O O28 1 0.00000000 0.35173330 0.06211779 1.0
O O29 1 0.00000000 0.64826670 0.93788221 1.0
O O30 1 0.00000000 0.14826670 0.56211779 1.0
O O31 1 0.00000000 0.85173330 0.43788221 1.0
