Ca(Th2B15)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295168 · Space group: P4/mmm (#123)
Basic Information
Formula
Ca(Th2B15)2
MP-ID
mp-3295168
Elements
3
Sites
35
Density
6.1706
g/cm³
Volume
347.84
ų
Cell a
4.1117
Å
Cell b
4.1117
Å
Cell c
20.5744
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 4.29 | 20.5744 | 65.7 | (0,0,1) |
| 8.60 | 10.2872 | 15.9 | (0,0,2) |
| 12.91 | 6.8581 | 5.4 | (0,0,3) |
| 17.24 | 5.1436 | 2.2 | (0,0,4) |
| 21.60 | 4.1149 | 37.5 | (0,0,5) |
| 21.61 | 4.1117 | 75.2 | (1,0,0) |
| 22.05 | 4.0320 | 8.5 | (1,0,1) |
| 23.30 | 3.8180 | 7.4 | (1,0,2) |
| 25.25 | 3.5265 | 4.9 | (1,0,3) |
| 25.98 | 3.4291 | 2.2 | (0,0,6) |
| 27.78 | 3.2117 | 2.9 | (1,0,4) |
| 30.41 | 2.9392 | 1.2 | (0,0,7) |
| 30.74 | 2.9085 | 100.0 | (1,0,5) |
| 30.75 | 2.9074 | 50.2 | (1,1,0) |
| 31.07 | 2.8788 | 3.7 | (1,1,1) |
| 31.99 | 2.7978 | 3.4 | (1,1,2) |
| 33.48 | 2.6768 | 2.4 | (1,1,3) |
| 34.04 | 2.6335 | 4.5 | (1,0,6) |
| 35.47 | 2.5311 | 1.6 | (1,1,4) |
| 37.62 | 2.3911 | 2.7 | (1,0,7) |
| 37.89 | 2.3745 | 63.0 | (1,1,5) |
| 40.69 | 2.2176 | 2.9 | (1,1,6) |
| 41.41 | 2.1804 | 1.0 | (1,0,8) |
| 43.80 | 2.0670 | 1.8 | (1,1,7) |
Energy Properties
Formation Energy/atom
-0.51870
eV/atom
Energy/atom
-15.41384
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4138
eV/atom
Volume/atom
9.94
ų
c/a Ratio
5.0038
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.857
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4816
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.0040
J/mol·K
Ω Parameter
5.2277
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.724%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2836
smaller = more stable mixing
VEC
2.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.752
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4384
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Interstitial Alloy
Matrix Element
B · 0.857
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295168
Reference Citation
The crystal structure and related material properties of Ca(Th2B15)2 were obtained from the Materials Project database (MP-ID: mp-3295168, 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_Ca(Th2B15)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11172360
_cell_length_b 4.11172360
_cell_length_c 20.57439161
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Th2B15)2
_chemical_formula_sum 'Ca1 Th4 B30'
_cell_volume 347.83623894
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.20303507 1.0
Th Th2 1 0.00000000 0.00000000 0.40038559 1.0
Th Th3 1 0.00000000 0.00000000 0.59961441 1.0
Th Th4 1 0.00000000 0.00000000 0.79696493 1.0
B B5 1 0.50000000 0.50000000 0.16072574 1.0
B B6 1 0.50000000 0.50000000 0.36092468 1.0
B B7 1 0.50000000 0.50000000 0.56034827 1.0
B B8 1 0.50000000 0.50000000 0.76016327 1.0
B B9 1 0.50000000 0.50000000 0.95986284 1.0
B B10 1 0.50000000 0.19929252 0.10041509 1.0
B B11 1 0.50000000 0.19750767 0.30049791 1.0
B B12 1 0.50000000 0.19750258 0.50000000 1.0
B B13 1 0.50000000 0.19750767 0.69950209 1.0
B B14 1 0.50000000 0.19929252 0.89958491 1.0
B B15 1 0.19929252 0.50000000 0.10041509 1.0
B B16 1 0.19750767 0.50000000 0.30049791 1.0
B B17 1 0.19750258 0.50000000 0.50000000 1.0
B B18 1 0.19750767 0.50000000 0.69950209 1.0
B B19 1 0.19929252 0.50000000 0.89958491 1.0
B B20 1 0.50000000 0.50000000 0.04013716 1.0
B B21 1 0.50000000 0.50000000 0.23983673 1.0
B B22 1 0.50000000 0.50000000 0.43965173 1.0
B B23 1 0.50000000 0.50000000 0.63907532 1.0
B B24 1 0.50000000 0.50000000 0.83927426 1.0
B B25 1 0.50000000 0.80070748 0.10041509 1.0
B B26 1 0.50000000 0.80249233 0.30049791 1.0
B B27 1 0.50000000 0.80249742 0.50000000 1.0
B B28 1 0.50000000 0.80249233 0.69950209 1.0
B B29 1 0.50000000 0.80070748 0.89958491 1.0
B B30 1 0.80070748 0.50000000 0.10041509 1.0
B B31 1 0.80249233 0.50000000 0.30049791 1.0
B B32 1 0.80249742 0.50000000 0.50000000 1.0
B B33 1 0.80249233 0.50000000 0.69950209 1.0
B B34 1 0.80070748 0.50000000 0.89958491 1.0
