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TlCr2FeO10

High-Entropy Materials HEA

MP-ID: mp-1208152 · Space group: C2/m (#12)

Basic Information

Formula
TlCr2FeO10
MP-ID
mp-1208152
Elements
4
Sites
14
Density
4.1206
g/cm³
Volume
211.25
ų
Cell a
6.0369
Å
Cell b
6.0369
Å
Cell c
7.7569
Å
α Angle
68.11
°
β Angle
68.11
°
γ Angle
55.48
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.58 7.0354 45.0 (0,0,1)
18.25 4.8616 54.2 (1,0,0)
18.31 4.8461 80.5 (1,1,0)
19.88 4.4650 44.5 (1,0,1)
24.21 3.6765 17.0 (1,1,2)
25.32 3.5177 6.9 (0,0,2)
26.36 3.3808 26.4 (1,1,-1)
27.99 3.1876 100.0 (1,0,2)
29.71 3.0067 45.5 (2,1,1)
31.85 2.8099 40.6 (1,-1,0)
31.95 2.8009 46.4 (2,1,0)
32.80 2.7301 31.7 (2,1,2)
34.37 2.6095 15.3 (1,-1,1)
34.48 2.6009 28.9 (1,0,-2)
34.78 2.5795 12.1 (1,1,3)
35.02 2.5623 7.3 (2,2,2)
36.47 2.4638 2.0 (2,0,1)
36.98 2.4308 8.1 (2,0,0)
37.10 2.4231 8.1 (2,2,0)
37.38 2.4056 7.5 (1,1,-2)
38.38 2.3452 3.5 (0,0,3)
38.70 2.3266 6.3 (2,1,-1)
40.14 2.2466 3.1 (2,1,3)
40.40 2.2325 19.3 (2,0,2)
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Energy Properties

Formation Energy/atom
-1.06006
eV/atom
Energy/atom
-6.74772
eV/atom
Energy above Hull
0.3561
eV/atom
Uncorrected Energy
-5.8103
eV/atom
Volume/atom
15.09
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
0.8618
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.004080
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8953
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4438
J/mol·K
Ω Parameter
2.4317
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.476%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7906
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.595
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6458
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1208152
Reference Citation

The crystal structure and related material properties of TlCr2FeO10 were obtained from the Materials Project database (MP-ID: mp-1208152, 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_TlCr2FeO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03688013
_cell_length_b   6.03688013
_cell_length_c   7.75693072
_cell_angle_alpha   68.11437200
_cell_angle_beta   68.11437200
_cell_angle_gamma   55.47880867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2FeO10
_chemical_formula_sum   'Tl1 Cr2 Fe1 O10'
_cell_volume   211.25145312
_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
  Tl  Tl0  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.39268400  0.39268400  0.28713800  1.0
  Cr  Cr2  1  0.60731600  0.60731600  0.71286200  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.82159700  0.82159700  0.07787500  1.0
  O  O5  1  0.17840300  0.17840300  0.92212500  1.0
  O  O6  1  0.74033600  0.23392900  0.19482200  1.0
  O  O7  1  0.25966400  0.76607100  0.80517800  1.0
  O  O8  1  0.76607100  0.25966400  0.80517800  1.0
  O  O9  1  0.23392900  0.74033600  0.19482200  1.0
  O  O10  1  0.64574100  0.64574100  0.48752500  1.0
  O  O11  1  0.35425900  0.35425900  0.51247500  1.0
  O  O12  1  0.24908600  0.24908600  0.25681600  1.0
  O  O13  1  0.75091400  0.75091400  0.74318400  1.0
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