Ce2Nd3P12Ru19
高熵材料 HEAMP-ID: mp-3293633 · Space group: P-62m (#189)
Basic Information
Formula
Ce2Nd3P12Ru19
MP-ID
mp-3293633
Elements
4
Sites
36
Density
9.1649
g/cm³
Volume
544.46
ų
Cell a
12.5351
Å
Cell b
12.5351
Å
Cell c
4.0011
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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.70 | 3.7542 | 1.8 | (1,0,-1,1) |
| 26.43 | 3.3725 | 4.5 | (2,-1,-1,1) |
| 28.48 | 3.1338 | 16.4 | (4,-2,-2,0) |
| 29.67 | 3.0108 | 1.5 | (4,-1,-3,0) |
| 31.22 | 2.8646 | 7.5 | (3,-1,-2,1) |
| 33.39 | 2.6838 | 4.3 | (3,0,-3,1) |
| 36.06 | 2.4905 | 5.2 | (5,-2,-3,0) |
| 36.42 | 2.4671 | 100.0 | (4,-2,-2,1) |
| 37.38 | 2.4058 | 26.5 | (4,-1,-3,1) |
| 37.98 | 2.3689 | 11.1 | (5,-1,-4,0) |
| 40.15 | 2.2460 | 1.6 | (4,0,-4,1) |
| 41.60 | 2.1711 | 7.0 | (5,0,-5,0) |
| 43.31 | 2.0892 | 3.6 | (6,-3,-3,0) |
| 44.14 | 2.0515 | 3.8 | (6,-2,-4,0) |
| 44.44 | 2.0384 | 5.2 | (5,-1,-4,1) |
| 45.33 | 2.0006 | 24.1 | (0,0,0,2) |
| 46.58 | 1.9497 | 9.6 | (6,-1,-5,0) |
| 47.66 | 1.9083 | 8.1 | (5,0,-5,1) |
| 49.20 | 1.8519 | 3.1 | (6,-3,-3,1) |
| 50.44 | 1.8093 | 4.4 | (6,0,-6,0) |
| 50.44 | 1.8093 | 8.8 | (6,-6,0,0) |
| 51.19 | 1.7847 | 4.3 | (7,-3,-4,0) |
| 52.19 | 1.7527 | 1.1 | (6,-5,-1,1) |
| 54.41 | 1.6863 | 5.6 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.91436
eV/atom
Energy/atom
-21.49842
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.4984
eV/atom
Volume/atom
15.12
ų
c/a Ratio
0.3192
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2531
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000460
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
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
1.5254
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.661%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3681
smaller = more stable mixing
VEC
6.306
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.628
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-3293633
Reference Citation
The crystal structure and related material properties of Ce2Nd3P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293633, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ce2Nd3P12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53505933
_cell_length_b 12.53505885
_cell_length_c 4.00111338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Nd3P12Ru19
_chemical_formula_sum 'Ce2 Nd3 P12 Ru19'
_cell_volume 544.45785338
_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 0.33333300 0.66666700 0.00000000 1.0
Ce Ce1 1 0.66666700 0.33333300 0.00000000 1.0
Nd Nd2 1 0.18494378 0.18494378 0.50000000 1.0
Nd Nd3 1 0.81505622 1.00000000 0.50000000 1.0
Nd Nd4 1 0.00000000 0.81505622 0.50000000 1.0
P P5 1 0.81220706 0.81220706 0.00000000 1.0
P P6 1 0.18779294 1.00000000 0.00000000 1.0
P P7 1 1.00000000 0.18779294 0.00000000 1.0
P P8 1 0.17228699 0.47560895 0.50000000 1.0
P P9 1 0.52439105 0.69667904 0.50000000 1.0
P P10 1 0.30332096 0.82771301 0.50000000 1.0
P P11 1 0.69667904 0.52439105 0.50000000 1.0
P P12 1 0.82771301 0.30332096 0.50000000 1.0
P P13 1 0.47560895 0.17228699 0.50000000 1.0
P P14 1 0.37439419 0.37439419 0.00000000 1.0
P P15 1 0.62560581 0.00000000 0.00000000 1.0
P P16 1 0.00000000 0.62560581 0.00000000 1.0
Ru Ru17 1 0.55403943 0.55403943 0.00000000 1.0
Ru Ru18 1 0.44596057 1.00000000 0.00000000 1.0
Ru Ru19 1 1.00000000 0.44596057 0.00000000 1.0
Ru Ru20 1 0.71488349 0.71488349 0.50000000 1.0
Ru Ru21 1 0.28511651 1.00000000 0.50000000 1.0
Ru Ru22 1 1.00000000 0.28511651 0.50000000 1.0
Ru Ru23 1 0.18501283 0.38000259 0.00000000 1.0
Ru Ru24 1 0.61999741 0.80501024 0.00000000 1.0
Ru Ru25 1 0.19498976 0.81498717 0.00000000 1.0
Ru Ru26 1 0.80501024 0.61999741 0.00000000 1.0
Ru Ru27 1 0.81498717 0.19498976 0.00000000 1.0
Ru Ru28 1 0.38000259 0.18501283 0.00000000 1.0
Ru Ru29 1 0.36844020 0.49461261 0.50000000 1.0
Ru Ru30 1 0.50538739 0.87382759 0.50000000 1.0
Ru Ru31 1 0.12617241 0.63155980 0.50000000 1.0
Ru Ru32 1 0.87382759 0.50538739 0.50000000 1.0
Ru Ru33 1 0.63155980 0.12617241 0.50000000 1.0
Ru Ru34 1 0.49461261 0.36844020 0.50000000 1.0
Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0
