Pr3Y12Tm5Bi12
High-Entropy Materials HEAMP-ID: mp-3295290 · Space group: P1 (#1)
Basic Information
Formula
Pr3Y12Tm5Bi12
MP-ID
mp-3295290
Elements
4
Sites
32
Density
8.4109
g/cm³
Volume
955.95
ų
Cell a
8.2949
Å
Cell b
9.4882
Å
Cell c
12.1463
Å
α Angle
90.00
°
β Angle
90.02
°
γ Angle
89.98
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 7.28 | 12.1463 | 2.3 | (0,0,1) |
| 11.84 | 7.4773 | 7.4 | (0,1,1) |
| 11.84 | 7.4772 | 1.7 | (0,1,-1) |
| 12.92 | 6.8511 | 8.3 | (1,0,-1) |
| 12.93 | 6.8488 | 15.3 | (1,0,1) |
| 14.59 | 6.0732 | 5.8 | (0,0,2) |
| 15.95 | 5.5551 | 6.1 | (1,1,-1) |
| 15.96 | 5.5539 | 2.7 | (1,1,1) |
| 15.96 | 5.5538 | 2.6 | (1,-1,-1) |
| 15.96 | 5.5525 | 3.6 | (1,-1,1) |
| 18.11 | 4.8993 | 1.1 | (1,0,2) |
| 18.70 | 4.7441 | 1.3 | (0,2,0) |
| 20.39 | 4.3547 | 1.3 | (1,1,-2) |
| 20.40 | 4.3541 | 3.0 | (1,-1,-2) |
| 21.42 | 4.1474 | 27.3 | (2,0,0) |
| 22.65 | 3.9254 | 9.3 | (2,0,-1) |
| 22.66 | 3.9245 | 12.1 | (2,0,1) |
| 22.80 | 3.9007 | 11.6 | (1,2,-1) |
| 22.80 | 3.9003 | 9.1 | (1,2,1) |
| 22.80 | 3.8998 | 9.1 | (1,-2,-1) |
| 22.81 | 3.8994 | 6.5 | (1,-2,1) |
| 23.41 | 3.8007 | 1.1 | (2,1,0) |
| 23.41 | 3.7998 | 2.1 | (2,-1,0) |
| 23.80 | 3.7387 | 23.6 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.84801
eV/atom
Energy/atom
-38.64825
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.6483
eV/atom
Volume/atom
29.87
ų
c/a Ratio
1.4643
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.4883
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.003650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.375
Element Family
4d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2476
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3724
J/mol·K
Ω Parameter
0.8631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.667%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3913
smaller = more stable mixing
VEC
5.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.337
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8999
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295290
Reference Citation
The crystal structure and related material properties of Pr3Y12Tm5Bi12 were obtained from the Materials Project database (MP-ID: mp-3295290, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Pr3Y12Tm5Bi12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29486639
_cell_length_b 9.48816235
_cell_length_c 12.14630627
_cell_angle_alpha 89.99868808
_cell_angle_beta 90.02080018
_cell_angle_gamma 89.98257635
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Y12Tm5Bi12
_chemical_formula_sum 'Pr3 Y12 Tm5 Bi12'
_cell_volume 955.95110887
_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
Pr Pr0 1 0.18096076 0.74991311 0.72000753 1.0
Pr Pr1 1 0.68201471 0.75026029 0.77987406 1.0
Pr Pr2 1 0.81871597 0.25027825 0.28012225 1.0
Y Y3 1 0.31611390 0.25026544 0.21782792 1.0
Y Y4 1 0.80774415 0.06276240 0.56053098 1.0
Y Y5 1 0.69312103 0.93779271 0.05990548 1.0
Y Y6 1 0.19262999 0.56219505 0.43881193 1.0
Y Y7 1 0.69433206 0.56115497 0.06048823 1.0
Y Y8 1 0.19235150 0.93814054 0.43875301 1.0
Y Y9 1 0.30653851 0.06127153 0.93973634 1.0
Y Y10 1 0.80764319 0.43787667 0.56056507 1.0
Y Y11 1 0.35356144 0.75088434 0.21588772 1.0
Y Y12 1 0.85475936 0.75045220 0.28296570 1.0
Y Y13 1 0.64558341 0.25065741 0.78582984 1.0
Y Y14 1 0.14796353 0.25100307 0.71610515 1.0
Tm Tm15 1 0.02469649 0.74983375 0.98880356 1.0
Tm Tm16 1 0.52276548 0.75037445 0.51121924 1.0
Tm Tm17 1 0.97726595 0.25049228 0.01271978 1.0
Tm Tm18 1 0.47696095 0.25026010 0.48852663 1.0
Tm Tm19 1 0.30608267 0.43482789 0.93996405 1.0
Bi Bi20 1 0.43484890 0.00908301 0.66958762 1.0
Bi Bi21 1 0.93525841 0.49098568 0.83154904 1.0
Bi Bi22 1 0.56165248 0.50649096 0.32890918 1.0
Bi Bi23 1 0.06936404 0.99397514 0.17008497 1.0
Bi Bi24 1 0.56194142 0.99429420 0.32909351 1.0
Bi Bi25 1 0.06966994 0.50650884 0.16992678 1.0
Bi Bi26 1 0.43464266 0.49151126 0.66972403 1.0
Bi Bi27 1 0.93432588 0.00974861 0.83139373 1.0
Bi Bi28 1 0.40570347 0.74595181 0.96363493 1.0
Bi Bi29 1 0.90541665 0.75027151 0.53536600 1.0
Bi Bi30 1 0.58883773 0.25034524 0.03934701 1.0
Bi Bi31 1 0.09653335 0.25013832 0.46273571 1.0
