Cs2Nd10B2Br17
High-Entropy Materials HEAMP-ID: mp-3294340 · Space group: C2/m (#12)
Basic Information
Formula
Cs2Nd10B2Br17
MP-ID
mp-3294340
Elements
4
Sites
31
Density
4.9085
g/cm³
Volume
1,044.74
ų
Cell a
9.2938
Å
Cell b
10.8803
Å
Cell c
10.8794
Å
α Angle
106.90
°
β Angle
94.17
°
γ Angle
94.17
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.54 | 10.3600 | 15.2 | (0,1,0) |
| 8.54 | 10.3592 | 15.2 | (0,0,1) |
| 9.59 | 9.2243 | 40.2 | (1,0,0) |
| 10.12 | 8.7401 | 25.9 | (0,1,-1) |
| 13.47 | 6.5756 | 2.6 | (1,1,0) |
| 13.47 | 6.5753 | 2.6 | (1,0,1) |
| 13.77 | 6.4308 | 1.7 | (0,1,1) |
| 15.81 | 5.6062 | 5.3 | (1,-1,-1) |
| 16.70 | 5.3077 | 1.3 | (0,2,-1) |
| 16.70 | 5.3073 | 1.3 | (0,1,-2) |
| 17.12 | 5.1800 | 1.7 | (0,2,0) |
| 17.12 | 5.1796 | 1.7 | (0,0,2) |
| 18.80 | 4.7190 | 3.2 | (1,-2,0) |
| 18.81 | 4.7187 | 3.2 | (1,0,-2) |
| 18.87 | 4.7040 | 5.0 | (1,-2,1) |
| 18.87 | 4.7038 | 5.0 | (1,1,-2) |
| 19.24 | 4.6122 | 1.2 | (2,0,0) |
| 19.71 | 4.5035 | 15.5 | (1,2,-1) |
| 19.71 | 4.5032 | 15.5 | (1,-1,2) |
| 20.32 | 4.3701 | 3.5 | (0,2,-2) |
| 21.79 | 4.0791 | 3.6 | (2,1,-1) |
| 21.79 | 4.0790 | 3.6 | (2,-1,1) |
| 21.85 | 4.0675 | 10.2 | (2,1,0) |
| 21.85 | 4.0674 | 10.2 | (2,0,1) |
Energy Properties
Formation Energy/atom
-1.84703
eV/atom
Energy/atom
-20.70156
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7016
eV/atom
Volume/atom
33.70
ų
c/a Ratio
1.1706
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0039
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.000960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.548
Element Family
Metalloid-Nonmetal
Solute Fraction
0.452
Interstitial Fraction
0.065
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0481
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7138
J/mol·K
Ω Parameter
2.9849
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.217%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8991
smaller = more stable mixing
VEC
3.968
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.146
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7560
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294340
Reference Citation
The crystal structure and related material properties of Cs2Nd10B2Br17 were obtained from the Materials Project database (MP-ID: mp-3294340, 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_Cs2Nd10B2Br17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29381303
_cell_length_b 10.88026571
_cell_length_c 10.87940014
_cell_angle_alpha 106.89920532
_cell_angle_beta 94.16983505
_cell_angle_gamma 94.16844720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Nd10B2Br17
_chemical_formula_sum 'Cs2 Nd10 B2 Br17'
_cell_volume 1044.73714759
_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
Cs Cs0 1 0.00000013 0.82177052 0.17828805 1.0
Cs Cs1 1 0.99999753 0.17802121 0.82204996 1.0
Nd Nd2 1 0.43876614 0.16541958 0.16477089 1.0
Nd Nd3 1 0.56741401 0.51204906 0.21031829 1.0
Nd Nd4 1 0.82914525 0.29108194 0.29182223 1.0
Nd Nd5 1 0.31584150 0.43836990 0.43832926 1.0
Nd Nd6 1 0.43261416 0.78965849 0.48794950 1.0
Nd Nd7 1 0.56974903 0.21141700 0.51290724 1.0
Nd Nd8 1 0.68415697 0.56170693 0.56166149 1.0
Nd Nd9 1 0.17088436 0.70820784 0.70891244 1.0
Nd Nd10 1 0.43025669 0.48712381 0.78857578 1.0
Nd Nd11 1 0.56118528 0.83523689 0.83457343 1.0
B B12 1 0.57323930 0.35005419 0.35004015 1.0
B B13 1 0.42677195 0.64999077 0.64996421 1.0
Br Br14 1 0.57913192 0.68907187 0.02502194 1.0
Br Br15 1 0.71718596 0.06664829 0.06613138 1.0
Br Br16 1 0.85481885 0.45244757 0.11801172 1.0
Br Br17 1 0.13631268 0.21199633 0.21235931 1.0
Br Br18 1 0.27232589 0.59959436 0.25467669 1.0
Br Br19 1 0.42080106 0.97486507 0.31085871 1.0
Br Br20 1 0.72768861 0.74528280 0.40033974 1.0
Br Br21 1 0.85559403 0.11595633 0.45167660 1.0
Br Br22 1 0.00001134 0.50046808 0.49955172 1.0
Br Br23 1 0.14526539 0.88199706 0.54753184 1.0
Br Br24 1 0.27288018 0.25311293 0.59800463 1.0
Br Br25 1 0.57971960 0.02669519 0.69009543 1.0
Br Br26 1 0.72713745 0.40206303 0.74693976 1.0
Br Br27 1 0.86363756 0.78761879 0.78798303 1.0
Br Br28 1 0.14442390 0.54829790 0.88398160 1.0
Br Br29 1 0.28276099 0.93385457 0.93339064 1.0
Br Br30 1 0.42028529 0.30992068 0.97328432 1.0
