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Gd(BeB14)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297390 · Space group: Cm (#8)

Basic Information

Formula
Gd(BeB14)2
MP-ID
mp-3297390
Elements
3
Sites
31
Density
3.2708
g/cm³
Volume
242.66
ų
Cell a
7.1847
Å
Cell b
7.1847
Å
Cell c
5.7180
Å
α Angle
66.76
°
β Angle
66.76
°
γ Angle
92.09
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.78 6.4284 100.0 (1,0,0)
17.14 5.1722 13.7 (1,-1,0)
17.72 5.0043 87.5 (1,0,1)
18.86 4.7041 28.6 (0,0,1)
18.97 4.6784 22.2 (1,1,1)
21.66 4.1026 28.9 (1,1,0)
25.60 3.4800 46.2 (1,-1,1)
25.68 3.4696 38.5 (2,0,1)
27.76 3.2142 31.0 (2,0,0)
28.05 3.1807 15.2 (1,0,-1)
28.07 3.1788 26.3 (2,-1,0)
28.20 3.1648 20.7 (2,1,1)
30.27 2.9528 24.5 (2,-1,1)
31.29 2.8590 10.5 (1,1,2)
33.90 2.6442 17.1 (2,1,0)
34.27 2.6167 14.1 (1,0,2)
34.39 2.6078 14.9 (2,1,2)
34.69 2.5861 2.8 (2,-2,0)
35.89 2.5021 15.1 (0,2,2)
35.89 2.5021 15.1 (2,0,2)
36.33 2.4730 7.2 (1,1,-1)
36.50 2.4617 5.5 (2,2,1)
37.47 2.4000 13.4 (2,-1,-1)
37.58 2.3932 8.5 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.15312
eV/atom
Energy/atom
-8.46831
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.4683
eV/atom
Volume/atom
7.83
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.8695
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.028310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.903
Element Family
Metalloid-Nonmetal
Solute Fraction
0.097
Interstitial Fraction
0.903

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.3795
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.1555
J/mol·K
Ω Parameter
0.8924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.544%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1836
smaller = more stable mixing
VEC
2.935
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.039
kJ/mol; negative = exothermic mixing
Entropy Norm
0.3455
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.687
Family
Interstitial Alloy
Matrix Element
B · 0.903

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297390
Reference Citation

The crystal structure and related material properties of Gd(BeB14)2 were obtained from the Materials Project database (MP-ID: mp-3297390, 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_Gd(BeB14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18470472
_cell_length_b   7.18470465
_cell_length_c   5.71800313
_cell_angle_alpha   66.75956124
_cell_angle_beta   66.75956565
_cell_angle_gamma   92.09001279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(BeB14)2
_chemical_formula_sum   'Gd1 Be2 B28'
_cell_volume   242.66472374
_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
  Gd  Gd0  1  0.88649809  0.88649809  0.36525017  1.0
  Be  Be1  1  0.44985919  0.44985919  0.59604842  1.0
  Be  Be2  1  0.24614576  0.24614576  0.31368862  1.0
  B  B3  1  0.42029830  0.73359822  0.17749257  1.0
  B  B4  1  0.58134900  0.25558502  0.83476791  1.0
  B  B5  1  0.25558502  0.58134900  0.83476791  1.0
  B  B6  1  0.73359822  0.42029830  0.17749257  1.0
  B  B7  1  0.69519959  0.86095900  0.97728502  1.0
  B  B8  1  0.30424304  0.13106715  0.03702939  1.0
  B  B9  1  0.13106715  0.30424304  0.03702939  1.0
  B  B10  1  0.86095900  0.69519959  0.97728502  1.0
  B  B11  1  0.53172809  0.87231839  0.30328217  1.0
  B  B12  1  0.46862570  0.12056058  0.21547486  1.0
  B  B13  1  0.12056058  0.46862570  0.21547486  1.0
  B  B14  1  0.87231839  0.53172809  0.30328217  1.0
  B  B15  1  0.46290009  0.12021868  0.71050271  1.0
  B  B16  1  0.53082607  0.86834830  0.80175198  1.0
  B  B17  1  0.86834830  0.53082607  0.80175198  1.0
  B  B18  1  0.12021868  0.46290009  0.71050271  1.0
  B  B19  1  0.72207305  0.10115448  0.00271774  1.0
  B  B20  1  0.27868326  0.89044241  0.33203456  1.0
  B  B21  1  0.89044241  0.27868326  0.33203456  1.0
  B  B22  1  0.10115448  0.72207305  0.00271774  1.0
  B  B23  1  0.27782631  0.89340852  0.00856998  1.0
  B  B24  1  0.71929126  0.09855496  0.68632916  1.0
  B  B25  1  0.09855496  0.71929126  0.68632916  1.0
  B  B26  1  0.89340852  0.27782631  0.00856998  1.0
  B  B27  1  0.28739240  0.47137152  0.38020073  1.0
  B  B28  1  0.69914946  0.52032212  0.64506861  1.0
  B  B29  1  0.52032212  0.69914946  0.64506861  1.0
  B  B30  1  0.47137152  0.28739240  0.38020073  1.0
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