AcPr11(Si7Br3)2
高熵材料 HEAMP-ID: mp-3295614 · Space group: Pmm2 (#25)
Basic Information
Formula
AcPr11(Si7Br3)2
MP-ID
mp-3295614
Elements
4
Sites
32
Density
5.3880
g/cm³
Volume
816.59
ų
Cell a
4.1326
Å
Cell b
11.8162
Å
Cell c
16.7224
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 5.28 | 16.7224 | 1.8 | (0,0,1) |
| 7.48 | 11.8162 | 1.1 | (0,1,0) |
| 15.00 | 5.9081 | 1.2 | (0,2,0) |
| 15.91 | 5.5707 | 1.5 | (0,2,1) |
| 17.59 | 5.0414 | 4.5 | (0,1,3) |
| 18.39 | 4.8251 | 2.0 | (0,2,2) |
| 21.25 | 4.1806 | 6.6 | (0,0,4) |
| 22.16 | 4.0119 | 2.8 | (1,0,1) |
| 22.56 | 3.9412 | 27.2 | (0,1,4) |
| 22.57 | 3.9388 | 13.7 | (0,3,0) |
| 22.80 | 3.9009 | 41.7 | (1,1,0) |
| 23.20 | 3.8338 | 1.8 | (0,3,1) |
| 23.42 | 3.7989 | 10.1 | (1,1,1) |
| 25.19 | 3.5351 | 3.1 | (1,1,2) |
| 26.11 | 3.4127 | 18.4 | (0,2,4) |
| 26.32 | 3.3864 | 6.2 | (1,2,0) |
| 26.86 | 3.3190 | 9.0 | (1,2,1) |
| 27.72 | 3.2181 | 6.8 | (0,1,5) |
| 28.44 | 3.1387 | 10.5 | (1,2,2) |
| 30.26 | 2.9541 | 18.5 | (0,4,0) |
| 30.72 | 2.9105 | 12.9 | (0,2,5) |
| 31.20 | 2.8668 | 12.8 | (0,3,4) |
| 31.36 | 2.8521 | 21.1 | (1,1,4) |
| 31.37 | 2.8512 | 19.5 | (1,3,0) |
Energy Properties
Formation Energy/atom
-1.14914
eV/atom
Energy/atom
-19.72623
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7262
eV/atom
Volume/atom
25.52
ų
c/a Ratio
4.0464
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.438
Element Family
Metalloid-Nonmetal
Solute Fraction
0.563
Interstitial Fraction
0.438
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1509
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5687
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.635%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6529
smaller = more stable mixing
VEC
3.781
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8302
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295614
Reference Citation
The crystal structure and related material properties of AcPr11(Si7Br3)2 were obtained from the Materials Project database (MP-ID: mp-3295614, 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_AcPr11(Si7Br3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13262680
_cell_length_b 11.81624277
_cell_length_c 16.72244464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPr11(Si7Br3)2
_chemical_formula_sum 'Ac1 Pr11 Si14 Br6'
_cell_volume 816.59244949
_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
Ac Ac0 1 0.50000000 0.33505450 0.50000000 1.0
Pr Pr1 1 0.00000000 0.65669099 0.00000000 1.0
Pr Pr2 1 0.50000000 0.35909337 0.75790401 1.0
Pr Pr3 1 0.00000000 0.64361514 0.74535872 1.0
Pr Pr4 1 0.50000000 0.35909337 0.24209599 1.0
Pr Pr5 1 0.00000000 0.64361514 0.25464128 1.0
Pr Pr6 1 0.50000000 0.06624804 0.88079026 1.0
Pr Pr7 1 0.00000000 0.93176538 0.62071186 1.0
Pr Pr8 1 0.50000000 0.06624804 0.11920974 1.0
Pr Pr9 1 0.00000000 0.93176538 0.37928814 1.0
Pr Pr10 1 0.50000000 0.35743710 0.00000000 1.0
Pr Pr11 1 0.00000000 0.64240773 0.50000000 1.0
Si Si12 1 0.00000000 0.15250464 0.00000000 1.0
Si Si13 1 0.50000000 0.84698133 0.50000000 1.0
Si Si14 1 0.50000000 0.56545133 0.87684654 1.0
Si Si15 1 0.00000000 0.43840069 0.62645181 1.0
Si Si16 1 0.50000000 0.56545133 0.12315346 1.0
Si Si17 1 0.00000000 0.43840069 0.37354819 1.0
Si Si18 1 0.00000000 0.25464058 0.87499979 1.0
Si Si19 1 0.50000000 0.74588526 0.62571265 1.0
Si Si20 1 0.00000000 0.25464058 0.12500021 1.0
Si Si21 1 0.50000000 0.74588526 0.37428735 1.0
Si Si22 1 0.00000000 0.45844369 0.87674338 1.0
Si Si23 1 0.50000000 0.54399029 0.62584287 1.0
Si Si24 1 0.50000000 0.54399029 0.37415713 1.0
Si Si25 1 0.00000000 0.45844369 0.12325662 1.0
Br Br26 1 0.50000000 0.10869333 0.69174539 1.0
Br Br27 1 0.00000000 0.89345301 0.80795328 1.0
Br Br28 1 0.00000000 0.12839030 0.50000000 1.0
Br Br29 1 0.50000000 0.86117017 0.00000000 1.0
Br Br30 1 0.50000000 0.10869333 0.30825461 1.0
Br Br31 1 0.00000000 0.89345301 0.19204672 1.0
