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Tm2Co12P7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-979046 · Space group: P-6 (#174)

Basic Information

Formula
Tm2Co12P7
MP-ID
mp-979046
Elements
3
Sites
21
Density
8.5776
g/cm³
Volume
244.29
ų
Cell a
8.9026
Å
Cell b
8.9026
Å
Cell c
3.5591
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.48 7.7099 7.4 (1,-1,0,0)
11.48 7.7098 7.4 (1,0,-1,0)
11.48 7.7098 7.4 (0,1,-1,0)
19.95 4.4513 7.0 (2,-1,-1,0)
19.95 4.4513 7.0 (1,-2,1,0)
19.95 4.4512 7.0 (1,1,-2,0)
23.07 3.8550 3.2 (2,-2,0,0)
23.07 3.8549 3.2 (2,0,-2,0)
23.07 3.8549 3.2 (0,2,-2,0)
27.60 3.2314 16.4 (1,-1,0,1)
27.60 3.2314 16.4 (1,0,-1,1)
27.60 3.2314 16.4 (0,1,-1,1)
30.68 2.9141 3.3 (3,-2,-1,0)
30.68 2.9141 10.3 (2,-3,1,0)
30.68 2.9141 10.3 (3,-1,-2,0)
30.68 2.9140 3.3 (1,-3,2,0)
30.68 2.9140 3.3 (2,1,-3,0)
30.68 2.9140 10.2 (1,2,-3,0)
32.20 2.7798 2.1 (2,-1,-1,1)
32.20 2.7798 2.1 (1,-2,1,1)
32.20 2.7798 2.2 (1,1,-2,1)
34.29 2.6150 7.8 (2,-2,0,1)
34.29 2.6150 7.8 (2,0,-2,1)
34.29 2.6150 7.8 (0,2,-2,1)
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Energy Properties

Formation Energy/atom
-0.79618
eV/atom
Energy/atom
-7.10448
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6570
eV/atom
Volume/atom
11.63
ų
c/a Ratio
0.3998

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.3357
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.025940
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333

High-Entropy Alloy Features

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
1.1830
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2607
smaller = more stable mixing
VEC
8.048
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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.725
Family
Co-based Alloy
Matrix Element
Co · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979046
Reference Citation

The crystal structure and related material properties of Tm2Co12P7 were obtained from the Materials Project database (MP-ID: mp-979046, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tm2Co12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90263935
_cell_length_b   8.90256594
_cell_length_c   3.55911933
_cell_angle_alpha   90.00000301
_cell_angle_beta   89.99999705
_cell_angle_gamma   120.00124746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Co12P7
_chemical_formula_sum   'Tm2 Co12 P7'
_cell_volume   244.28775633
_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
  Tm  Tm0  1  0.66669870  0.33337246  0.00000000  1.0
  Tm  Tm1  1  -0.00002366  -0.00002334  0.49999936  1.0
  Co  Co2  1  0.76675302  0.72666538  -0.00000005  1.0
  Co  Co3  1  0.27333224  0.04015294  -0.00000014  1.0
  Co  Co4  1  0.95988128  0.23317363  -0.00000003  1.0
  Co  Co5  1  0.71548819  0.10073794  0.50000019  1.0
  Co  Co6  1  0.89923329  0.61474351  0.50000018  1.0
  Co  Co7  1  0.38526095  0.28450043  0.50000006  1.0
  Co  Co8  1  0.48724072  0.93979301  0.00000024  1.0
  Co  Co9  1  0.06020844  0.54741257  0.00000019  1.0
  Co  Co10  1  0.45255343  0.51279383  0.00000014  1.0
  Co  Co11  1  0.56357858  0.76726877  0.50000014  1.0
  Co  Co12  1  0.23276880  0.79632911  0.50000016  1.0
  Co  Co13  1  0.20371013  0.43640928  0.50000020  1.0
  P  P14  1  0.33334140  0.66668052  0.00000021  1.0
  P  P15  1  0.44624502  0.07158707  0.50000011  1.0
  P  P16  1  0.92845180  0.37467545  0.50000006  1.0
  P  P17  1  0.62532156  0.55375927  0.50000004  1.0
  P  P18  1  0.74272486  0.96244951  -0.00000037  1.0
  P  P19  1  0.03753680  0.78028092  -0.00000034  1.0
  P  P20  1  0.21969846  0.25723472  -0.00000034  1.0
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