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ErCl3

Elasticity Data ELA

MP-ID: mp-863029 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErCl3
MP-ID
mp-863029
Elements
2
Sites
8
Density
3.2028
g/cm³
Volume
283.72
ų
Cell a
9.6301
Å
Cell b
9.6301
Å
Cell c
3.5326
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
10.61 8.3400 100.0 (0,1,-1,0)
10.61 8.3399 100.0 (1,-1,0,0)
10.61 8.3399 100.0 (1,0,-1,0)
18.43 4.8151 70.5 (1,-2,1,0)
18.43 4.8151 70.5 (1,1,-2,0)
18.43 4.8150 70.5 (2,-1,-1,0)
21.31 4.1700 32.5 (0,2,-2,0)
21.31 4.1700 32.5 (2,-2,0,0)
21.31 4.1700 32.5 (2,0,-2,0)
27.42 3.2529 7.8 (0,1,-1,-1)
27.42 3.2529 7.8 (1,-1,0,1)
27.42 3.2529 7.8 (1,0,-1,-1)
27.42 3.2529 23.5 (1,0,-1,1)
32.20 2.7800 8.9 (0,3,-3,0)
32.20 2.7800 8.9 (3,-3,0,0)
32.20 2.7800 8.9 (3,0,-3,0)
33.24 2.6954 26.0 (0,2,-2,-1)
33.24 2.6954 26.0 (2,-2,0,1)
33.24 2.6954 26.0 (2,0,-2,-1)
33.24 2.6954 26.0 (0,2,-2,1)
33.24 2.6954 26.0 (2,-2,0,-1)
33.24 2.6954 26.0 (2,0,-2,1)
37.35 2.4075 15.3 (2,-4,2,0)
37.35 2.4075 15.3 (2,2,-4,0)
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Energy Properties

Formation Energy/atom
-2.66905
eV/atom
Energy/atom
-5.19738
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5276
eV/atom
Volume/atom
35.47
ų
c/a Ratio
0.3668

Electronic Properties

Metallic
Non-metal
Band Gap
3.709
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

KVRH
4.864
GPa
GVRH
2.495
GPa
Young's Modulus E
6.392
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.949
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
71.766
Lame λ
3.201
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
71.7660
Homogeneous Poisson ν
0.2810
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863029
Reference Citation

The crystal structure and related material properties of ErCl3 were obtained from the Materials Project database (MP-ID: mp-863029, 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_ErCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63006142
_cell_length_b   9.63014415
_cell_length_c   3.53263544
_cell_angle_alpha   90.00029358
_cell_angle_beta   89.99999479
_cell_angle_gamma   119.99978581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCl3
_chemical_formula_sum   'Er2 Cl6'
_cell_volume   283.72149234
_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
  Er  Er0  1  0.33333261  0.66666664  0.75000288  1.0
  Er  Er1  1  0.66666639  0.33333436  0.24999812  1.0
  Cl  Cl2  1  0.21674662  0.43349302  0.25000027  1.0
  Cl  Cl3  1  0.56650903  0.78325458  0.25000262  1.0
  Cl  Cl4  1  0.21674320  0.78325226  0.25000278  1.0
  Cl  Cl5  1  0.78325538  0.56650798  0.75000273  1.0
  Cl  Cl6  1  0.43349097  0.21674642  0.74999938  1.0
  Cl  Cl7  1  0.78325380  0.21674574  0.74999922  1.0
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