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TmCo2B2C

High-Entropy Materials HEA

MP-ID: mp-1071818 · Space group: I4/mmm (#139)

Basic Information

Formula
TmCo2B2C
MP-ID
mp-1071818
Elements
4
Sites
6
Density
8.4322
g/cm³
Volume
63.10
ų
Cell a
3.4834
Å
Cell b
3.4834
Å
Cell c
5.7542
Å
α Angle
107.62
°
β Angle
107.62
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
17.05 5.2004 5.6 (0,0,1)
26.99 3.3031 69.3 (1,0,-1)
34.49 2.6002 36.6 (0,0,2)
36.48 2.4632 3.7 (1,1,-1)
36.57 2.4573 44.2 (1,0,-2)
40.52 2.2261 100.0 (1,1,-2)
51.08 1.7882 1.2 (1,1,-3)
51.15 1.7860 15.1 (1,0,-3)
52.54 1.7417 25.6 (2,0,-1)
55.65 1.6515 1.3 (2,0,-2)
60.05 1.5407 16.5 (2,1,-2)
64.38 1.4471 22.8 (2,0,-3)
65.71 1.4210 16.2 (2,1,-3)
65.89 1.4176 24.4 (1,1,-4)
68.68 1.3667 5.2 (1,0,-4)
72.74 1.3001 4.5 (0,0,4)
76.38 1.2469 9.5 (2,1,-4)
77.51 1.2316 7.8 (2,2,-2)
83.83 1.1540 3.3 (3,0,-2)
87.68 1.1130 9.7 (2,2,-4)
88.88 1.1010 3.8 (3,0,-3)
89.31 1.0969 3.4 (1,0,-5)
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Energy Properties

Formation Energy/atom
-0.44991
eV/atom
Energy/atom
-7.33976
eV/atom
Energy above Hull
0.0274
eV/atom
Uncorrected Energy
-7.3398
eV/atom
Volume/atom
10.52
ų
c/a Ratio
1.6519

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0901
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001430
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6859
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.919%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3820
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.273
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1071818
Reference Citation

The crystal structure and related material properties of TmCo2B2C were obtained from the Materials Project database (MP-ID: mp-1071818, 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_TmCo2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48342000
_cell_length_b   3.48342000
_cell_length_c   5.75421289
_cell_angle_alpha   107.61890100
_cell_angle_beta   107.61890100
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCo2B2C
_chemical_formula_sum   'Tm1 Co2 B2 C1'
_cell_volume   63.10241926
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0
  B  B3  1  0.64412700  0.64412700  0.28825400  1.0
  B  B4  1  0.35587300  0.35587300  0.71174600  1.0
  C  C5  1  0.50000000  0.50000000  0.00000000  1.0
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