Ca11Pr8TmSi16
High-Entropy Materials HEAMP-ID: mp-3292928 · Space group: P1 (#1)
Basic Information
Formula
Ca11Pr8TmSi16
MP-ID
mp-3292928
Elements
4
Sites
36
Density
3.9586
g/cm³
Volume
917.14
ų
Cell a
7.5539
Å
Cell b
7.9763
Å
Cell c
15.2217
Å
α Angle
89.96
°
β Angle
90.05
°
γ Angle
89.99
°
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 |
|---|---|---|---|
| 5.81 | 15.2217 | 39.2 | (0,0,1) |
| 11.09 | 7.9763 | 10.1 | (0,1,0) |
| 11.63 | 7.6108 | 23.3 | (0,0,2) |
| 11.72 | 7.5539 | 9.3 | (1,0,0) |
| 12.53 | 7.0669 | 41.0 | (0,1,1) |
| 12.53 | 7.0633 | 69.4 | (0,1,-1) |
| 13.08 | 6.7687 | 6.9 | (1,0,-1) |
| 13.09 | 6.7644 | 7.9 | (1,0,1) |
| 16.09 | 5.5081 | 4.6 | (0,1,2) |
| 16.10 | 5.5046 | 4.5 | (0,1,-2) |
| 16.16 | 5.4850 | 1.5 | (1,1,0) |
| 16.16 | 5.4843 | 24.9 | (1,-1,0) |
| 16.53 | 5.3636 | 4.2 | (1,0,-2) |
| 16.54 | 5.3593 | 4.5 | (1,0,2) |
| 17.18 | 5.1613 | 4.1 | (1,-1,-1) |
| 17.18 | 5.1605 | 2.6 | (1,1,-1) |
| 17.18 | 5.1600 | 5.3 | (1,1,1) |
| 17.19 | 5.1580 | 2.1 | (1,-1,1) |
| 17.48 | 5.0739 | 3.8 | (0,0,3) |
| 19.95 | 4.4516 | 2.7 | (1,-1,-2) |
| 19.95 | 4.4502 | 2.5 | (1,1,-2) |
| 19.95 | 4.4495 | 2.5 | (1,1,2) |
| 19.96 | 4.4473 | 2.6 | (1,-1,2) |
| 20.74 | 4.2824 | 73.1 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.70353
eV/atom
Energy/atom
-14.26337
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2634
eV/atom
Volume/atom
25.48
ų
c/a Ratio
2.0151
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1875
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.4989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.503%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4190
smaller = more stable mixing
VEC
3.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292928
Reference Citation
The crystal structure and related material properties of Ca11Pr8TmSi16 were obtained from the Materials Project database (MP-ID: mp-3292928, 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_Ca11Pr8TmSi16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55390457
_cell_length_b 7.97631868
_cell_length_c 15.22169779
_cell_angle_alpha 89.96383841
_cell_angle_beta 90.04604843
_cell_angle_gamma 89.99262709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11Pr8TmSi16
_chemical_formula_sum 'Ca11 Pr8 Tm1 Si16'
_cell_volume 917.14257755
_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
Ca Ca0 1 0.31651260 0.18099454 0.62211352 1.0
Ca Ca1 1 0.68351758 0.81938017 0.37746946 1.0
Ca Ca2 1 0.64264052 0.00171792 0.75034202 1.0
Ca Ca3 1 0.18503145 0.68044074 0.37770177 1.0
Ca Ca4 1 0.81629104 0.31893407 0.87887233 1.0
Ca Ca5 1 0.81675364 0.31835108 0.62167843 1.0
Ca Ca6 1 0.85951145 0.49984732 0.25054001 1.0
Ca Ca7 1 0.35451675 0.00017413 0.25029887 1.0
Ca Ca8 1 0.31690282 0.17948311 0.88040538 1.0
Ca Ca9 1 0.18339056 0.68251308 0.12049838 1.0
Ca Ca10 1 0.14174429 0.49725630 0.75015675 1.0
Pr Pr11 1 0.03156758 0.18720143 0.39887653 1.0
Pr Pr12 1 0.53099563 0.31337780 0.39995809 1.0
Pr Pr13 1 0.46806769 0.68737914 0.90052278 1.0
Pr Pr14 1 0.46767102 0.68795538 0.60054821 1.0
Pr Pr15 1 0.96808601 0.81202247 0.59993880 1.0
Pr Pr16 1 0.96706798 0.81149430 0.89941186 1.0
Pr Pr17 1 0.53217948 0.31360953 0.10072773 1.0
Pr Pr18 1 0.03030328 0.18789813 0.09841433 1.0
Tm Tm19 1 0.68224517 0.81729882 0.12341215 1.0
Si Si20 1 0.25271079 0.87409804 0.75097326 1.0
Si Si21 1 0.47736667 0.59631970 0.24634012 1.0
Si Si22 1 0.02736476 0.08944194 0.75077852 1.0
Si Si23 1 0.52692017 0.40925056 0.75161194 1.0
Si Si24 1 0.14075787 0.47280610 0.53769452 1.0
Si Si25 1 0.96735784 0.90539648 0.24387513 1.0
Si Si26 1 0.74448787 0.12097919 0.24640780 1.0
Si Si27 1 0.85299122 0.53482390 0.03942388 1.0
Si Si28 1 0.36946060 0.97139421 0.04218550 1.0
Si Si29 1 0.13585165 0.47399182 0.96245220 1.0
Si Si30 1 0.63962457 0.02676312 0.53773225 1.0
Si Si31 1 0.35914581 0.97430817 0.46105760 1.0
Si Si32 1 0.86095790 0.52594366 0.46071908 1.0
Si Si33 1 0.75111614 0.62606587 0.75062940 1.0
Si Si34 1 0.25033571 0.37727512 0.24871167 1.0
Si Si35 1 0.64855489 0.02381166 0.96751976 1.0
