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Nd12B(CCl4)3

High-Entropy Materials HEA

MP-ID: mp-3291251 · Space group: R32 (#155)

Basic Information

Formula
Nd12B(CCl4)3
MP-ID
mp-3291251
Elements
4
Sites
28
Density
5.2764
g/cm³
Volume
693.37
ų
Cell a
9.5980
Å
Cell b
9.6774
Å
Cell c
9.6774
Å
α Angle
109.64
°
β Angle
109.30
°
γ Angle
109.30
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.19 7.9097 47.3 (0,1,0)
11.26 7.8608 38.7 (1,0,-1)
19.44 4.5666 5.7 (0,1,1)
19.48 4.5572 5.6 (1,-2,0)
19.48 4.5572 2.8 (1,0,-2)
19.60 4.5292 5.6 (2,-1,-1)
25.21 3.5329 3.1 (1,2,-1)
25.30 3.5198 1.9 (2,1,-2)
27.65 3.2258 68.0 (1,1,-3)
27.89 3.1993 23.1 (3,-1,-1)
29.89 2.9896 15.8 (0,2,1)
29.91 2.9869 17.4 (1,0,-3)
30.00 2.9790 16.5 (2,0,-3)
30.13 2.9659 17.6 (3,-1,-2)
32.11 2.7878 50.0 (2,-2,-2)
32.11 2.7878 100.0 (2,2,-2)
34.03 2.6347 1.5 (1,3,-2)
34.10 2.6293 4.2 (2,-1,-3)
34.22 2.6203 1.5 (3,-3,0)
37.74 2.3835 21.1 (1,1,-4)
37.81 2.3795 7.8 (2,1,-4)
38.07 2.3635 2.8 (4,-2,-1)
38.07 2.3635 5.5 (4,-1,-1)
41.23 2.1896 3.4 (2,-2,-3)
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Energy Properties

Formation Energy/atom
-1.73915
eV/atom
Energy/atom
-18.31177
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3118
eV/atom
Volume/atom
24.76
ų
c/a Ratio
1.0083

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0033
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
Nd · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0846
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0172
J/mol·K
Ω Parameter
0.5462
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9436
smaller = more stable mixing
VEC
3.964
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.539
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7824
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291251
Reference Citation

The crystal structure and related material properties of Nd12B(CCl4)3 were obtained from the Materials Project database (MP-ID: mp-3291251, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nd12B(CCl4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59796368
_cell_length_b   9.67741789
_cell_length_c   9.67741683
_cell_angle_alpha   109.63693313
_cell_angle_beta   109.30498866
_cell_angle_gamma   109.30499464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12B(CCl4)3
_chemical_formula_sum   'Nd12 B1 C3 Cl12'
_cell_volume   693.36675527
_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
  Nd  Nd0  1  0.47229314  0.48203484  0.23838915  1.0
  Nd  Nd1  1  0.75000000  0.23394960  0.26605040  1.0
  Nd  Nd2  1  0.75000000  0.01718603  0.48281397  1.0
  Nd  Nd3  1  0.23281397  0.46562794  0.48281397  1.0
  Nd  Nd4  1  0.26609601  0.75635431  0.23838915  1.0
  Nd  Nd5  1  0.02770686  0.26161085  0.01796516  1.0
  Nd  Nd6  1  0.01605040  0.03209979  0.26605040  1.0
  Nd  Nd7  1  0.49025830  0.75635431  0.01796516  1.0
  Nd  Nd8  1  0.48394960  0.23394960  0.46790021  1.0
  Nd  Nd9  1  0.00974170  0.48203484  0.74364569  1.0
  Nd  Nd10  1  0.26718603  0.01718603  0.03437206  1.0
  Nd  Nd11  1  0.23390399  0.26161085  0.74364569  1.0
  B  B12  1  0.25000000  0.50000000  0.00000000  1.0
  C  C13  1  0.25000000  0.25035757  0.24964243  1.0
  C  C14  1  0.49964243  0.99928486  0.24964243  1.0
  C  C15  1  0.00035757  0.25035757  0.50071514  1.0
  Cl  Cl16  1  0.25000000  0.75626007  0.74373993  1.0
  Cl  Cl17  1  0.51372045  0.50734353  0.75496929  1.0
  Cl  Cl18  1  0.98627955  0.74503071  0.99265647  1.0
  Cl  Cl19  1  0.74124883  0.24762576  0.75496929  1.0
  Cl  Cl20  1  0.99373993  0.98747886  0.74373993  1.0
  Cl  Cl21  1  0.25000000  0.99304281  0.50695719  1.0
  Cl  Cl22  1  0.75695719  0.51391537  0.50695719  1.0
  Cl  Cl23  1  0.50637692  0.24762576  0.99265647  1.0
  Cl  Cl24  1  0.75875117  0.74503071  0.25237424  1.0
  Cl  Cl25  1  0.74304281  0.99304281  0.98608463  1.0
  Cl  Cl26  1  0.99362308  0.50734353  0.25237424  1.0
  Cl  Cl27  1  0.50626007  0.75626007  0.51252114  1.0
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