Navigation

HEAS Data Platform · Materials Science Database

Mn20Cr(TcC3)2

High-Entropy Materials HEA

MP-ID: mp-3297624 · Space group: Imm2 (#44)

Basic Information

Formula
Mn20Cr(TcC3)2
MP-ID
mp-3297624
Elements
4
Sites
29
Density
7.7768
g/cm³
Volume
302.95
ų
Cell a
7.4707
Å
Cell b
7.5458
Å
Cell c
7.5458
Å
α Angle
60.30
°
β Angle
60.33
°
γ Angle
60.33
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
14.32 6.1851 1.2 (0,1,0)
16.57 5.3501 5.4 (0,1,1)
16.66 5.3207 13.9 (1,1,0)
23.58 3.7727 2.9 (1,0,-1)
23.58 3.7727 2.9 (1,2,1)
23.82 3.7354 1.9 (2,1,1)
27.72 3.2187 3.0 (1,-1,-1)
27.90 3.1975 3.7 (2,1,0)
33.50 2.6751 2.0 (0,2,2)
36.80 2.4421 1.4 (2,0,-1)
36.80 2.4421 1.4 (2,3,2)
37.58 2.3934 12.4 (1,2,-1)
37.58 2.3934 12.4 (1,-1,2)
37.64 2.3900 11.4 (1,-1,-2)
37.64 2.3900 34.3 (1,-2,-1)
37.77 2.3821 11.0 (2,1,-1)
37.77 2.3821 33.1 (2,3,1)
38.03 2.3658 10.6 (3,2,1)
38.03 2.3658 10.6 (3,1,2)
41.31 2.1855 25.9 (0,3,1)
41.33 2.1847 36.0 (1,1,-2)
41.33 2.1847 12.0 (1,0,3)
41.52 2.1749 25.1 (2,-1,-1)
41.75 2.1637 33.5 (3,1,0)
Get direct link

Energy Properties

Formation Energy/atom
0.02276
eV/atom
Energy/atom
-14.47216
eV/atom
Energy above Hull
0.0426
eV/atom
Uncorrected Energy
-14.4722
eV/atom
Volume/atom
10.45
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
45.7514
μB
Mag. Ordering
FiM
Mag. Sites
27
Magnetization/Volume
0.151020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.690
Element Family
3d-TM
Solute Fraction
0.310
Interstitial Fraction
0.207

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8828
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3393
J/mol·K
Ω Parameter
0.4952
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.614%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4008
smaller = more stable mixing
VEC
6.207
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.849
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6368
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297624
Reference Citation

The crystal structure and related material properties of Mn20Cr(TcC3)2 were obtained from the Materials Project database (MP-ID: mp-3297624, 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_Mn20Cr(TcC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47073322
_cell_length_b   7.54580909
_cell_length_c   7.54580846
_cell_angle_alpha   60.29697741
_cell_angle_beta   60.32859013
_cell_angle_gamma   60.32858370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn20Cr(TcC3)2
_chemical_formula_sum   'Mn20 Cr1 Tc2 C6'
_cell_volume   302.95205051
_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
  Mn  Mn0  1  0.00432500  0.00000000  1.00000000  1.0
  Mn  Mn1  1  0.61761004  0.61554701  0.15010122  1.0
  Mn  Mn2  1  0.61761004  0.15010022  0.61554701  1.0
  Mn  Mn3  1  0.14196179  0.61900210  0.61900210  1.0
  Mn  Mn4  1  0.61592082  0.61572278  0.61572278  1.0
  Mn  Mn5  1  0.38325927  0.38445299  0.84989878  1.0
  Mn  Mn6  1  0.38325927  0.84989878  0.38445299  1.0
  Mn  Mn7  1  0.84736438  0.38427722  0.38427722  1.0
  Mn  Mn8  1  0.37996698  0.38099790  0.38099790  1.0
  Mn  Mn9  1  0.00220422  0.99539877  0.34059440  1.0
  Mn  Mn10  1  0.66357497  0.99373762  0.34388051  1.0
  Mn  Mn11  1  0.00345182  0.65831872  0.34168128  1.0
  Mn  Mn12  1  0.66357497  0.34388051  0.99373762  1.0
  Mn  Mn13  1  0.00220422  0.34059440  0.99539877  1.0
  Mn  Mn14  1  0.00345182  0.34168128  0.65831872  1.0
  Mn  Mn15  1  0.33819639  0.65940560  0.00460123  1.0
  Mn  Mn16  1  0.33819639  0.00460123  0.65940560  1.0
  Mn  Mn17  1  0.34843452  0.00000000  1.00000000  1.0
  Mn  Mn18  1  0.00119411  0.00626238  0.65611949  1.0
  Mn  Mn19  1  0.00119411  0.65611949  0.00626238  1.0
  Cr  Cr20  1  0.66272944  0.00000000  0.00000000  1.0
  Tc  Tc21  1  0.73736900  0.76095945  0.76095945  1.0
  Tc  Tc22  1  0.25928791  0.23904055  0.23904055  1.0
  C  C23  1  0.71684883  0.71840433  0.28159567  1.0
  C  C24  1  0.27902204  0.72545992  0.27454008  1.0
  C  C25  1  0.71795374  0.27800363  0.27800363  1.0
  C  C26  1  0.27902204  0.27454008  0.72545992  1.0
  C  C27  1  0.71684883  0.28159567  0.71840433  1.0
  C  C28  1  0.27396200  0.72199637  0.72199637  1.0
Get direct link