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Ce3Tm2P12Ru19

High-Entropy Materials HEA

MP-ID: mp-3297410 · Space group: P-62m (#189)

Basic Information

Formula
Ce3Tm2P12Ru19
MP-ID
mp-3297410
Elements
4
Sites
36
Density
9.4716
g/cm³
Volume
534.76
ų
Cell a
12.4863
Å
Cell b
12.4863
Å
Cell c
3.9606
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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
8.18 10.8135 1.6 (1,0,-1,0)
23.93 3.7190 2.0 (1,0,-1,1)
26.65 3.3444 5.3 (2,-1,-1,1)
28.60 3.1216 16.8 (4,-2,-2,0)
29.79 2.9991 1.4 (4,-1,-3,0)
31.45 2.8442 5.3 (3,-1,-2,1)
33.62 2.6658 5.4 (3,0,-3,1)
36.21 2.4808 5.2 (5,-2,-3,0)
36.66 2.4516 100.0 (4,-2,-2,1)
37.62 2.3910 25.9 (4,-1,-3,1)
38.14 2.3597 11.7 (5,-1,-4,0)
40.40 2.2328 1.3 (4,-4,0,1)
41.77 2.1627 5.8 (5,0,-5,0)
43.49 2.0811 3.5 (6,-3,-3,0)
44.33 2.0436 1.4 (4,-6,2,0)
44.33 2.0436 2.8 (6,-2,-4,0)
44.70 2.0272 3.5 (5,-1,-4,1)
45.82 1.9803 23.2 (0,0,0,2)
46.77 1.9422 8.7 (6,-1,-5,0)
47.93 1.8981 7.6 (5,0,-5,1)
49.48 1.8422 1.2 (3,-6,3,1)
49.48 1.8422 2.3 (6,-3,-3,1)
50.65 1.8023 14.2 (6,0,-6,0)
51.40 1.7777 3.3 (7,-3,-4,0)
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Energy Properties

Formation Energy/atom
-0.93841
eV/atom
Energy/atom
-21.87883
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8788
eV/atom
Volume/atom
14.85
ų
c/a Ratio
0.3172

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0711
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0711
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9055
J/mol·K
Ω Parameter
275.4036
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.872%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3550
smaller = more stable mixing
VEC
6.861
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.054
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7727
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297410
Reference Citation

The crystal structure and related material properties of Ce3Tm2P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3297410, 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_Ce3Tm2P12Ru19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.48632450
_cell_length_b   12.48632540
_cell_length_c   3.96058663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Tm2P12Ru19
_chemical_formula_sum   'Ce3 Tm2 P12 Ru19'
_cell_volume   534.76058781
_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
  Ce  Ce0  1  0.18453674  0.18453674  0.50000000  1.0
  Ce  Ce1  1  0.81546326  0.00000000  0.50000000  1.0
  Ce  Ce2  1  0.00000000  0.81546326  0.50000000  1.0
  Tm  Tm3  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm4  1  0.66666700  0.33333300  0.00000000  1.0
  P  P5  1  0.81247198  0.81247198  0.00000000  1.0
  P  P6  1  0.18752802  0.00000000  0.00000000  1.0
  P  P7  1  0.00000000  0.18752802  0.00000000  1.0
  P  P8  1  0.17383339  0.47929867  0.50000000  1.0
  P  P9  1  0.52070133  0.69453372  0.50000000  1.0
  P  P10  1  0.30546628  0.82616661  0.50000000  1.0
  P  P11  1  0.69453372  0.52070133  0.50000000  1.0
  P  P12  1  0.82616661  0.30546628  0.50000000  1.0
  P  P13  1  0.47929867  0.17383339  0.50000000  1.0
  P  P14  1  0.37523067  0.37523067  0.00000000  1.0
  P  P15  1  0.62476933  1.00000000  0.00000000  1.0
  P  P16  1  1.00000000  0.62476933  0.00000000  1.0
  Ru  Ru17  1  0.55532664  0.55532664  0.00000000  1.0
  Ru  Ru18  1  0.44467336  0.00000000  0.00000000  1.0
  Ru  Ru19  1  0.00000000  0.44467336  0.00000000  1.0
  Ru  Ru20  1  0.71409298  0.71409298  0.50000000  1.0
  Ru  Ru21  1  0.28590702  0.00000000  0.50000000  1.0
  Ru  Ru22  1  0.00000000  0.28590702  0.50000000  1.0
  Ru  Ru23  1  0.18519043  0.37835501  0.00000000  1.0
  Ru  Ru24  1  0.62164499  0.80683642  0.00000000  1.0
  Ru  Ru25  1  0.19316358  0.81480957  0.00000000  1.0
  Ru  Ru26  1  0.80683642  0.62164499  0.00000000  1.0
  Ru  Ru27  1  0.81480957  0.19316358  0.00000000  1.0
  Ru  Ru28  1  0.37835501  0.18519043  0.00000000  1.0
  Ru  Ru29  1  0.36681938  0.49378949  0.50000000  1.0
  Ru  Ru30  1  0.50621051  0.87302890  0.50000000  1.0
  Ru  Ru31  1  0.12697110  0.63318062  0.50000000  1.0
  Ru  Ru32  1  0.87302890  0.50621051  0.50000000  1.0
  Ru  Ru33  1  0.63318062  0.12697110  0.50000000  1.0
  Ru  Ru34  1  0.49378949  0.36681938  0.50000000  1.0
  Ru  Ru35  1  0.00000000  0.00000000  0.00000000  1.0
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