CaAcB12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295447 · Space group: P4/mmm (#123)
Basic Information
Formula
CaAcB12
MP-ID
mp-3295447
Elements
3
Sites
14
Density
4.5386
g/cm³
Volume
145.18
ų
Cell a
4.1729
Å
Cell b
4.1729
Å
Cell c
8.3374
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 |
|---|---|---|---|
| 10.61 | 8.3374 | 100.0 | (0,0,1) |
| 21.29 | 4.1729 | 56.9 | (1,0,0) |
| 21.31 | 4.1687 | 28.4 | (0,0,2) |
| 23.85 | 3.7316 | 70.4 | (1,0,1) |
| 30.29 | 2.9507 | 47.9 | (1,1,0) |
| 30.31 | 2.9492 | 95.7 | (1,0,2) |
| 32.18 | 2.7816 | 33.7 | (1,1,1) |
| 32.21 | 2.7791 | 8.7 | (0,0,3) |
| 37.34 | 2.4084 | 60.8 | (1,1,2) |
| 38.94 | 2.3131 | 20.5 | (1,0,3) |
| 43.37 | 2.0865 | 20.9 | (2,0,0) |
| 43.41 | 2.0843 | 10.4 | (0,0,4) |
| 44.78 | 2.0240 | 14.1 | (2,0,1) |
| 44.80 | 2.0231 | 13.9 | (1,1,3) |
| 48.80 | 1.8662 | 23.8 | (2,1,0) |
| 48.81 | 1.8658 | 23.8 | (2,0,2) |
| 48.84 | 1.8647 | 23.8 | (1,0,4) |
| 50.09 | 1.8211 | 20.7 | (2,1,1) |
| 53.82 | 1.7033 | 25.5 | (2,1,2) |
| 53.85 | 1.7024 | 12.7 | (1,1,4) |
| 55.04 | 1.6686 | 7.9 | (2,0,3) |
| 55.08 | 1.6675 | 1.9 | (0,0,5) |
| 59.68 | 1.5493 | 12.9 | (2,1,3) |
| 59.72 | 1.5484 | 6.4 | (1,0,5) |
Energy Properties
Formation Energy/atom
-0.54204
eV/atom
Energy/atom
-12.24433
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2443
eV/atom
Volume/atom
10.37
ų
c/a Ratio
1.9980
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0035
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.5091
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.2330
J/mol·K
Ω Parameter
2.1145
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.280%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3469
smaller = more stable mixing
VEC
2.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.379
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4634
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.661
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-3295447
Reference Citation
The crystal structure and related material properties of CaAcB12 were obtained from the Materials Project database (MP-ID: mp-3295447, 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_CaAcB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17292460
_cell_length_b 4.17292460
_cell_length_c 8.33734590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAcB12
_chemical_formula_sum 'Ca1 Ac1 B12'
_cell_volume 145.18070321
_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
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.20133347 0.50000000 0.24705203 1.0
B B3 1 0.20133347 0.50000000 0.75294797 1.0
B B4 1 0.50000000 0.50000000 0.39782087 1.0
B B5 1 0.50000000 0.50000000 0.90054372 1.0
B B6 1 0.50000000 0.20133347 0.24705203 1.0
B B7 1 0.50000000 0.20133347 0.75294797 1.0
B B8 1 0.50000000 0.50000000 0.09945628 1.0
B B9 1 0.50000000 0.50000000 0.60218013 1.0
B B10 1 0.50000000 0.79866653 0.24705203 1.0
B B11 1 0.50000000 0.79866653 0.75294797 1.0
B B12 1 0.79866653 0.50000000 0.24705203 1.0
B B13 1 0.79866653 0.50000000 0.75294797 1.0
