Basic Information
Formula
Pr10C4Br15
MP-ID
mp-862839
Elements
3
Sites
29
Density
5.0054
g/cm³
Volume
881.02
ų
Cell a
9.2191
Å
Cell b
10.2150
Å
Cell c
11.1376
Å
α Angle
70.31
°
β Angle
66.26
°
γ Angle
70.80
°
Space Group
P-1
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 |
|---|---|---|---|
| 8.93 | 9.9062 | 24.0 | (0,0,1) |
| 9.44 | 9.3732 | 2.9 | (0,1,0) |
| 10.76 | 8.2245 | 21.9 | (1,0,0) |
| 11.36 | 7.7904 | 9.1 | (0,1,1) |
| 11.51 | 7.6878 | 24.7 | (1,0,1) |
| 11.67 | 7.5830 | 3.3 | (1,1,1) |
| 12.63 | 7.0100 | 6.5 | (1,1,0) |
| 14.46 | 6.1236 | 6.3 | (0,1,-1) |
| 15.85 | 5.5918 | 3.6 | (1,-1,0) |
| 16.11 | 5.5025 | 3.5 | (1,0,-1) |
| 16.54 | 5.3596 | 6.3 | (1,1,2) |
| 17.56 | 5.0499 | 1.6 | (1,-1,1) |
| 17.61 | 5.0356 | 2.2 | (1,0,2) |
| 17.91 | 4.9531 | 2.2 | (0,0,2) |
| 18.17 | 4.8823 | 1.3 | (0,1,2) |
| 18.55 | 4.7842 | 2.9 | (1,1,-1) |
| 18.85 | 4.7072 | 5.5 | (1,-1,-1) |
| 18.94 | 4.6866 | 2.3 | (0,2,1) |
| 19.42 | 4.5705 | 1.6 | (2,1,1) |
| 19.59 | 4.5324 | 2.5 | (1,2,0) |
| 20.44 | 4.3457 | 1.8 | (1,2,2) |
| 20.49 | 4.3349 | 3.9 | (2,0,1) |
| 21.26 | 4.1798 | 5.0 | (2,1,2) |
| 22.19 | 4.0053 | 5.4 | (0,1,-2) |
Energy Properties
Formation Energy/atom
-1.78689
eV/atom
Energy/atom
-5.56043
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1190
eV/atom
Volume/atom
30.38
ų
c/a Ratio
1.2081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4332
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.517
Element Family
Metalloid-Nonmetal
Solute Fraction
0.483
Interstitial Fraction
0.138
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9814
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1591
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.230%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8398
smaller = more stable mixing
VEC
4.172
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8933
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-862839
Reference Citation
The crystal structure and related material properties of Pr10C4Br15 were obtained from the Materials Project database (MP-ID: mp-862839, 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_Pr10C4Br15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21909206
_cell_length_b 10.21502879
_cell_length_c 11.13760902
_cell_angle_alpha 70.31438896
_cell_angle_beta 66.26487453
_cell_angle_gamma 70.80357231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr10C4Br15
_chemical_formula_sum 'Pr10 C4 Br15'
_cell_volume 881.02393640
_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 0.33454073 0.75191283 0.83092429 1.0
Pr Pr1 1 0.66545927 0.24808717 0.16907571 1.0
Pr Pr2 1 0.17072656 0.42971506 0.04601069 1.0
Pr Pr3 1 0.82927344 0.57028494 0.95398931 1.0
Pr Pr4 1 0.07915048 0.17881086 0.88711272 1.0
Pr Pr5 1 0.92084952 0.82118914 0.11288728 1.0
Pr Pr6 1 0.24730272 0.53999833 0.64353614 1.0
Pr Pr7 1 0.75269728 0.46000167 0.35646386 1.0
Pr Pr8 1 0.02837607 0.10281416 0.26534347 1.0
Pr Pr9 1 0.97162393 0.89718584 0.73465653 1.0
C C10 1 0.87972991 0.35904157 0.17174047 1.0
C C11 1 0.12027009 0.64095843 0.82825953 1.0
C C12 1 0.95590426 0.29547277 0.06157460 1.0
C C13 1 0.04409574 0.70452723 0.93842540 1.0
Br Br14 1 0.50000000 0.50000000 0.00000000 1.0
Br Br15 1 0.13296950 0.81404558 0.46673402 1.0
Br Br16 1 0.86703050 0.18595442 0.53326598 1.0
Br Br17 1 0.25785602 0.02794668 0.64337724 1.0
Br Br18 1 0.74214398 0.97205332 0.35662276 1.0
Br Br19 1 0.33713174 0.16590453 0.22103309 1.0
Br Br20 1 0.66286826 0.83409547 0.77896691 1.0
Br Br21 1 0.45152722 0.36767044 0.41428819 1.0
Br Br22 1 0.54847278 0.63232956 0.58571181 1.0
Br Br23 1 0.94675029 0.44332076 0.70197205 1.0
Br Br24 1 0.05324971 0.55667924 0.29802795 1.0
Br Br25 1 0.23497490 0.90694083 0.06193875 1.0
Br Br26 1 0.76502510 0.09305917 0.93806125 1.0
Br Br27 1 0.38823171 0.27064483 0.81654840 1.0
Br Br28 1 0.61176829 0.72935517 0.18345160 1.0
