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Tm4MnCoC8

High-Entropy Materials HEA

MP-ID: mp-3244999 · Space group: I222 (#23)

Basic Information

Formula
Tm4MnCoC8
MP-ID
mp-3244999
Elements
4
Sites
14
Density
8.5297
g/cm³
Volume
172.42
ų
Cell a
6.4735
Å
Cell b
6.4735
Å
Cell c
6.4735
Å
α Angle
135.01
°
β Angle
110.06
°
γ Angle
87.12
°
Space Group
I222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.22 5.8203 11.3 (0,1,-1)
23.98 3.7104 5.6 (1,-1,1)
28.84 3.0955 100.0 (2,0,-1)
30.72 2.9101 5.6 (0,2,-2)
31.03 2.8819 44.5 (1,2,-2)
31.60 2.8312 83.5 (1,-2,1)
36.27 2.4766 25.4 (1,-1,-1)
37.61 2.3919 30.0 (1,-2,2)
38.38 2.3456 15.2 (2,2,-2)
39.55 2.2788 23.8 (1,0,-2)
41.22 2.1901 6.1 (0,2,0)
41.95 2.1534 5.8 (0,3,-2)
41.95 2.1534 5.8 (1,2,-3)
43.96 2.0599 5.9 (2,-2,0)
43.96 2.0599 5.9 (0,0,2)
44.45 2.0383 11.9 (3,1,-2)
45.31 2.0015 1.2 (1,-3,2)
45.31 2.0015 1.2 (0,2,-3)
45.76 1.9826 4.2 (1,3,-3)
45.76 1.9826 4.2 (3,1,-1)
46.83 1.9401 16.4 (0,3,-3)
48.46 1.8783 6.7 (0,3,-1)
49.11 1.8552 4.5 (2,-2,2)
50.15 1.8192 1.5 (2,3,-3)
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Energy Properties

Formation Energy/atom
-0.43226
eV/atom
Energy/atom
-18.14509
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1451
eV/atom
Volume/atom
12.32
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
1.6859
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.529%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5878
smaller = more stable mixing
VEC
7.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.286
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3244999
Reference Citation

The crystal structure and related material properties of Tm4MnCoC8 were obtained from the Materials Project database (MP-ID: mp-3244999, 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_Tm4MnCoC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47352852
_cell_length_b   6.47352892
_cell_length_c   6.47352849
_cell_angle_alpha   135.01450594
_cell_angle_beta   110.05811516
_cell_angle_gamma   87.11916672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4MnCoC8
_chemical_formula_sum   'Tm4 Mn1 Co1 C8'
_cell_volume   172.42485855
_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  0.51080938  0.35682685  0.15679796  1.0
  Tm  Tm1  1  0.48919062  0.64598857  0.84601746  1.0
  Tm  Tm2  1  0.20002889  0.85401143  0.34320204  1.0
  Tm  Tm3  1  0.79997111  0.14317315  0.65398254  1.0
  Mn  Mn4  1  0.00000000  0.75000000  0.75000000  1.0
  Co  Co5  1  0.00000000  0.25000000  0.25000000  1.0
  C  C6  1  0.24718629  0.06452961  0.15296076  1.0
  C  C7  1  0.75281371  0.90577347  0.81734232  1.0
  C  C8  1  0.91156885  0.59422653  0.34703924  1.0
  C  C9  1  0.08843115  0.43547039  0.68265768  1.0
  C  C10  1  0.47029494  0.13511460  0.34575119  1.0
  C  C11  1  0.52970506  0.87545725  0.66482066  1.0
  C  C12  1  0.78936340  0.62454275  0.15424881  1.0
  C  C13  1  0.21063660  0.36488540  0.83517934  1.0
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