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ZrBe13

Traditional Materials TRA

MP-ID: mp-30445 · Space group: Fm-3c (#226)

Basic Information

Formula
ZrBe13
MP-ID
mp-30445
Elements
2
Sites
28
Density
2.7630
g/cm³
Volume
250.47
ų
Cell a
7.0755
Å
Cell b
7.0755
Å
Cell c
7.0755
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3c
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
17.73 5.0031 100.0 (1,0,1)
17.73 5.0031 50.0 (1,1,0)
25.17 3.5378 30.9 (1,-1,0)
25.17 3.5378 61.7 (2,1,1)
25.17 3.5378 61.7 (1,2,1)
25.17 3.5377 30.9 (1,1,2)
30.96 2.8886 21.4 (2,0,0)
30.96 2.8886 21.4 (0,2,0)
30.96 2.8886 42.8 (2,2,2)
35.90 2.5016 29.6 (2,0,2)
35.90 2.5016 14.8 (2,2,0)
40.31 2.2375 24.5 (2,-1,1)
40.31 2.2375 24.5 (3,1,2)
40.31 2.2375 24.5 (1,3,2)
40.31 2.2375 24.5 (3,2,1)
40.31 2.2375 24.5 (2,3,1)
40.31 2.2375 24.5 (2,1,3)
44.35 2.0425 22.3 (3,0,1)
44.35 2.0425 22.3 (0,3,1)
44.35 2.0425 11.2 (3,1,0)
44.35 2.0425 11.2 (1,3,0)
44.35 2.0425 22.3 (3,3,2)
44.35 2.0425 22.3 (3,2,3)
44.35 2.0425 22.3 (2,3,3)
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Energy Properties

Formation Energy/atom
-0.19807
eV/atom
Energy/atom
-4.28093
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.8629
eV/atom
Volume/atom
8.95
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
0.0000
μB
Mag. Ordering
Unknown
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
Be · 0.929
Element Family
N/A
Solute Fraction
0.071
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.678
Family
Binary Alloy
Matrix Element
Be · 0.929

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30445
Reference Citation

The crystal structure and related material properties of ZrBe13 were obtained from the Materials Project database (MP-ID: mp-30445, 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_ZrBe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07550274
_cell_length_b   7.07550028
_cell_length_c   7.07546843
_cell_angle_alpha   60.00014888
_cell_angle_beta   60.00016037
_cell_angle_gamma   60.00036663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe13
_chemical_formula_sum   'Zr2 Be26'
_cell_volume   250.47066814
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.25000000  0.25000000  0.25000000  1.0
  Zr  Zr1  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Be  Be3  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be4  1  0.29363046  0.06180209  0.93819891  1.0
  Be  Be5  1  0.43819891  0.56180109  0.79363046  1.0
  Be  Be6  1  0.79363146  0.20636854  0.43819891  1.0
  Be  Be7  1  0.43819891  0.79363146  0.20636854  1.0
  Be  Be8  1  0.56180109  0.20636854  0.79363146  1.0
  Be  Be9  1  0.56180209  0.79363046  0.43819891  1.0
  Be  Be10  1  0.79363046  0.56180209  0.20636854  1.0
  Be  Be11  1  0.93819891  0.29363146  0.06180109  1.0
  Be  Be12  1  0.06180109  0.93819891  0.29363146  1.0
  Be  Be13  1  0.70636854  0.29363146  0.93819891  1.0
  Be  Be14  1  0.06180109  0.70636854  0.93819891  1.0
  Be  Be15  1  0.70636854  0.06180109  0.29363146  1.0
  Be  Be16  1  0.93819891  0.06180109  0.70636854  1.0
  Be  Be17  1  0.29363146  0.93819891  0.70636854  1.0
  Be  Be18  1  0.29363146  0.70636854  0.06180109  1.0
  Be  Be19  1  0.79363146  0.43819891  0.56180109  1.0
  Be  Be20  1  0.20636854  0.79363146  0.56180109  1.0
  Be  Be21  1  0.20636954  0.43819791  0.79363146  1.0
  Be  Be22  1  0.43819791  0.20636954  0.56180109  1.0
  Be  Be23  1  0.56180109  0.43819891  0.20636954  1.0
  Be  Be24  1  0.20636854  0.56180109  0.43819891  1.0
  Be  Be25  1  0.93819791  0.70636954  0.29363146  1.0
  Be  Be26  1  0.70636954  0.93819791  0.06180109  1.0
  Be  Be27  1  0.06180209  0.29363046  0.70636854  1.0
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