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ScBr2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862565 · Space group: P4_2/mnm (#136)

Basic Information

Formula
ScBr2
MP-ID
mp-862565
Elements
2
Sites
6
Density
4.0094
g/cm³
Volume
169.61
ų
Cell a
6.7204
Å
Cell b
6.7204
Å
Cell c
3.7555
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.99
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
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
18.67 4.7523 22.9 (1,1,0)
18.67 4.7518 22.8 (1,-1,0)
26.53 3.3602 57.8 (2,0,0)
29.72 3.0056 26.6 (2,1,0)
29.73 3.0053 26.5 (2,-1,0)
30.33 2.9465 99.9 (1,1,1)
30.34 2.9464 100.0 (1,-1,1)
37.86 2.3761 33.0 (2,2,0)
37.87 2.3759 33.1 (2,-2,0)
38.36 2.3466 28.7 (2,1,1)
38.36 2.3465 28.4 (2,-1,1)
45.15 2.0080 2.1 (2,2,1)
45.16 2.0078 2.0 (2,-2,1)
47.25 1.9239 58.7 (3,0,1)
48.48 1.8777 23.8 (0,0,2)
48.86 1.8640 3.6 (3,2,0)
48.87 1.8638 3.6 (3,-2,0)
49.27 1.8496 27.8 (3,1,1)
49.27 1.8495 28.0 (3,-1,1)
52.39 1.7464 2.5 (1,1,2)
52.39 1.7463 2.5 (1,-1,2)
54.63 1.6801 12.9 (4,0,0)
55.00 1.6696 4.8 (3,2,1)
55.00 1.6695 4.8 (3,-2,1)
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Energy Properties

Formation Energy/atom
-1.79661
eV/atom
Energy/atom
-4.99873
eV/atom
Energy above Hull
0.0423
eV/atom
Uncorrected Energy
-14.2997
eV/atom
Volume/atom
28.27
ų
c/a Ratio
0.5588

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0003
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011790
μB/ų

Elastic Properties

KVRH
37.721
GPa
GVRH
20.383
GPa
Young's Modulus E
51.816
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.851
Vickers Hardness Est.
2.678
GPa
Ductility
Brittle
Anisotropy
0.618
Lame λ
24.132
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Binary Alloy
Matrix Element
Br · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6180
Homogeneous Poisson ν
0.2710
Debye Temperature
406.4
K
Sound Velocity
2,509.5
m/s
Homogeneity
0.2710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862565
Reference Citation

The crystal structure and related material properties of ScBr2 were obtained from the Materials Project database (MP-ID: mp-862565, 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_ScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72036105
_cell_length_b   6.72036105
_cell_length_c   3.75547769
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99375731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBr2
_chemical_formula_sum   'Sc2 Br4'
_cell_volume   169.60958670
_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
  Sc  Sc0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br2  1  0.29047576  0.29047576  0.00000000  1.0
  Br  Br3  1  0.70952424  0.70952424  0.00000000  1.0
  Br  Br4  1  0.79026579  0.20973521  0.50000000  1.0
  Br  Br5  1  0.20973521  0.79026579  0.50000000  1.0
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