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YbCl2

Elasticity Data ELA

MP-ID: mp-865716 · Space group: P4_2/mnm (#136)

Basic Information

Formula
YbCl2
MP-ID
mp-865716
Elements
2
Sites
6
Density
5.3111
g/cm³
Volume
152.54
ų
Cell a
6.7191
Å
Cell b
6.7191
Å
Cell c
3.3789
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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
18.68 4.7511 100.0 (1,1,0)
26.53 3.3595 14.5 (2,0,0)
29.59 3.0187 53.7 (1,0,1)
29.73 3.0049 1.5 (2,1,0)
32.52 2.7536 8.3 (1,1,1)
37.87 2.3756 30.3 (2,2,0)
40.16 2.2454 64.1 (2,1,1)
42.55 2.1248 22.0 (3,1,0)
48.78 1.8668 23.4 (3,0,1)
50.76 1.7987 2.9 (3,1,1)
54.30 1.6894 5.6 (0,0,2)
54.64 1.6798 9.4 (4,0,0)
56.38 1.6318 14.0 (3,2,1)
57.93 1.5918 9.9 (1,1,2)
58.26 1.5837 5.8 (3,3,0)
61.43 1.5093 3.5 (2,0,2)
61.74 1.5024 4.4 (4,2,0)
63.37 1.4678 13.3 (4,1,1)
68.10 1.3768 10.4 (2,2,2)
71.32 1.3224 9.7 (3,1,2)
71.61 1.3177 5.7 (5,1,0)
76.25 1.2487 13.5 (5,0,1)
80.66 1.1912 6.1 (4,0,2)
80.94 1.1878 2.7 (4,4,0)
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Energy Properties

Formation Energy/atom
-2.02452
eV/atom
Energy/atom
-18.30261
eV/atom
Energy above Hull
0.1859
eV/atom
Uncorrected Energy
-18.3026
eV/atom
Volume/atom
25.42
ų
c/a Ratio
0.5029

Electronic Properties

Metallic
Non-metal
Band Gap
5.400
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0120
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų

Elastic Properties

KVRH
36.225
GPa
GVRH
14.586
GPa
Young's Modulus E
38.580
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.484
Vickers Hardness Est.
0.309
GPa
Ductility
Brittle
Anisotropy
1.727
Lame λ
26.501
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7270
Homogeneous Poisson ν
0.3230
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865716
Reference Citation

The crystal structure and related material properties of YbCl2 were obtained from the Materials Project database (MP-ID: mp-865716, 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_YbCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71907510
_cell_length_b   6.71907510
_cell_length_c   3.37888112
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCl2
_chemical_formula_sum   'Yb2 Cl4'
_cell_volume   152.54286649
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl2  1  0.27949878  0.27949878  0.00000000  1.0
  Cl  Cl3  1  0.72050122  0.72050122  0.00000000  1.0
  Cl  Cl4  1  0.22050122  0.77949878  0.50000000  1.0
  Cl  Cl5  1  0.77949878  0.22050122  0.50000000  1.0
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