Navigation

HEAS Data Platform · Materials Science Database

PmNd(BeSi)2

High-Entropy Materials HEA

MP-ID: mp-3241197 · Space group: Imm2 (#44)

Basic Information

Formula
PmNd(BeSi)2
MP-ID
mp-3241197
Elements
4
Sites
6
Density
5.2583
g/cm³
Volume
114.77
ų
Cell a
5.7949
Å
Cell b
5.7949
Å
Cell c
5.7949
Å
α Angle
140.08
°
β Angle
107.54
°
γ Angle
86.08
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.97 4.2355 59.0 (1,1,-1)
26.01 3.4257 100.0 (0,0,1)
26.02 3.4249 50.0 (1,-1,1)
33.65 2.6636 83.4 (1,1,-2)
33.65 2.6636 83.4 (1,1,0)
33.65 2.6631 83.3 (0,2,-2)
42.70 2.1177 25.8 (2,2,-2)
45.88 1.9780 20.9 (1,-1,-1)
45.89 1.9775 41.8 (1,-1,2)
50.68 1.8013 8.3 (2,2,-3)
50.68 1.8013 24.8 (3,1,-2)
50.68 1.8012 16.5 (1,3,-3)
50.95 1.7922 6.0 (2,0,-2)
50.95 1.7922 6.0 (0,2,0)
50.97 1.7918 6.0 (0,2,-3)
50.97 1.7918 18.1 (3,-1,0)
53.50 1.7129 14.1 (0,0,2)
53.51 1.7124 7.0 (2,-2,2)
58.09 1.5879 8.6 (1,1,-3)
58.09 1.5879 8.6 (3,-1,-1)
58.09 1.5879 17.2 (1,1,1)
58.10 1.5876 8.6 (1,-3,3)
58.10 1.5876 8.6 (3,-1,1)
64.46 1.4455 7.6 (3,1,-3)
Get direct link

Energy Properties

Formation Energy/atom
-0.65379
eV/atom
Energy/atom
-14.85080
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8508
eV/atom
Volume/atom
19.13
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0590
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.1384
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.128%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3133
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.832
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3241197
Reference Citation

The crystal structure and related material properties of PmNd(BeSi)2 were obtained from the Materials Project database (MP-ID: mp-3241197, 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_PmNd(BeSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79494353
_cell_length_b   5.79494352
_cell_length_c   5.79494435
_cell_angle_alpha   140.08369864
_cell_angle_beta   107.54314720
_cell_angle_gamma   86.07753332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmNd(BeSi)2
_chemical_formula_sum   'Pm1 Nd1 Be2 Si2'
_cell_volume   114.77094429
_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
  Pm  Pm0  1  0.99986221  0.00000000  0.99986221  1.0
  Nd  Nd1  1  0.50002466  0.50000000  0.00002466  1.0
  Be  Be2  1  0.58394870  0.25045043  0.33349927  1.0
  Be  Be3  1  0.08304784  0.74954857  0.33349927  1.0
  Si  Si4  1  0.91702608  0.25046829  0.66655779  1.0
  Si  Si5  1  0.41608851  0.74953071  0.66655679  1.0
Get direct link