Basic Information
Formula
Tb2Co12P7
MP-ID
mp-980937
Elements
3
Sites
21
Density
8.3073
g/cm³
Volume
248.24
ų
Cell a
8.9312
Å
Cell b
8.9310
Å
Cell c
3.5936
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.44 | 7.7346 | 4.6 | (1,-1,0,0) |
| 11.44 | 7.7346 | 4.6 | (1,0,-1,0) |
| 11.44 | 7.7344 | 4.6 | (0,1,-1,0) |
| 19.88 | 4.4656 | 5.3 | (2,-1,-1,0) |
| 19.88 | 4.4655 | 5.3 | (1,-2,1,0) |
| 19.88 | 4.4655 | 5.3 | (1,1,-2,0) |
| 23.00 | 3.8673 | 2.6 | (2,-2,0,0) |
| 23.00 | 3.8673 | 2.6 | (2,0,-2,0) |
| 23.00 | 3.8672 | 2.6 | (0,2,-2,0) |
| 27.37 | 3.2590 | 7.4 | (1,-1,0,1) |
| 27.37 | 3.2590 | 14.8 | (1,0,-1,1) |
| 27.37 | 3.2590 | 7.4 | (1,0,-1,-1) |
| 27.37 | 3.2590 | 14.8 | (0,1,-1,1) |
| 30.58 | 2.9234 | 3.3 | (3,-2,-1,0) |
| 30.58 | 2.9234 | 9.9 | (3,-1,-2,0) |
| 30.58 | 2.9234 | 9.9 | (2,-3,1,0) |
| 30.58 | 2.9234 | 3.3 | (2,1,-3,0) |
| 30.58 | 2.9233 | 3.3 | (1,-3,2,0) |
| 30.58 | 2.9233 | 9.9 | (1,2,-3,0) |
| 31.97 | 2.7997 | 1.2 | (2,-1,-1,1) |
| 31.97 | 2.7997 | 1.2 | (2,-1,-1,-1) |
| 31.97 | 2.7996 | 1.2 | (1,-2,1,1) |
| 31.97 | 2.7996 | 1.2 | (1,-2,1,-1) |
| 31.97 | 2.7996 | 2.4 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
-0.78360
eV/atom
Energy/atom
-7.10670
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2730
eV/atom
Volume/atom
11.82
ų
c/a Ratio
0.4024
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.8320
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.027520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
1.1664
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2986
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980937
Reference Citation
The crystal structure and related material properties of Tb2Co12P7 were obtained from the Materials Project database (MP-ID: mp-980937, 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_Tb2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93124035
_cell_length_b 8.93098261
_cell_length_c 3.59359542
_cell_angle_alpha 90.00004956
_cell_angle_beta 89.99994254
_cell_angle_gamma 120.00120335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Co12P7
_chemical_formula_sum 'Tb2 Co12 P7'
_cell_volume 248.23645890
_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
Tb Tb0 1 0.00000427 -0.00001827 0.00000032 1.0
Tb Tb1 1 0.33329765 0.66661116 0.50000056 1.0
Co Co2 1 0.09849013 0.39245664 -0.00000001 1.0
Co Co3 1 0.60754617 0.70595628 -0.00000468 1.0
Co Co4 1 0.29396297 0.90153654 0.00000012 1.0
Co Co5 1 0.04830975 0.76556253 0.50000015 1.0
Co Co6 1 0.23441005 0.28271885 0.50000027 1.0
Co Co7 1 0.71729903 0.95172144 0.50000037 1.0
Co Co8 1 0.81967084 0.60582433 0.00000036 1.0
Co Co9 1 0.39415255 0.21382468 0.00000009 1.0
Co Co10 1 0.78618389 0.18040538 0.00000007 1.0
Co Co11 1 0.89223592 0.43220267 0.50000008 1.0
Co Co12 1 0.56778470 0.45994690 0.50000030 1.0
Co Co13 1 0.53997078 0.10786092 0.50000013 1.0
P P14 1 0.77677583 0.73587396 0.50000059 1.0
P P15 1 0.26410432 0.04090112 0.50000010 1.0
P P16 1 0.95912081 0.22320837 0.50000000 1.0
P P17 1 0.66664790 0.33333559 0.00000006 1.0
P P18 1 0.07445547 0.63032962 0.00000026 1.0
P P19 1 0.36968677 0.44412981 0.00000042 1.0
P P20 1 0.55588919 0.92561149 0.00000045 1.0
