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HEAS Data Platform · Materials Science Database

BaEr2F8

Elasticity Data ELA

MP-ID: mp-12803 · Space group: C2/m (#12)

Basic Information

Formula
BaEr2F8
MP-ID
mp-12803
Elements
3
Sites
11
Density
6.8977
g/cm³
Volume
150.18
ų
Cell a
4.2298
Å
Cell b
6.2507
Å
Cell c
6.2507
Å
α Angle
112.91
°
β Angle
95.18
°
γ Angle
95.18
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.54 5.7035 2.8 (0,1,0)
17.02 5.2098 7.0 (0,1,-1)
21.29 4.1730 33.2 (1,0,0)
24.65 3.6114 61.1 (1,0,-1)
26.15 3.4076 80.4 (0,1,1)
27.38 3.2570 66.0 (1,1,-1)
28.17 3.1677 39.3 (1,1,0)
28.85 3.0945 100.0 (0,2,-1)
31.05 2.8800 6.7 (1,-1,-1)
31.37 2.8517 3.4 (0,2,0)
34.79 2.5789 2.5 (1,1,-2)
34.79 2.5789 2.5 (1,-2,1)
35.62 2.5205 21.1 (1,0,-2)
37.44 2.4018 13.9 (1,2,-1)
40.69 2.2175 23.7 (1,2,0)
40.84 2.2097 26.8 (1,2,-2)
42.99 2.1038 26.8 (1,-1,-2)
43.37 2.0865 26.9 (2,0,0)
43.74 2.0695 3.2 (0,3,-1)
45.52 1.9928 4.4 (0,3,-2)
46.91 1.9369 3.5 (2,1,-1)
47.04 1.9319 3.3 (1,1,-3)
47.04 1.9319 3.3 (1,-3,1)
47.22 1.9250 18.0 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-4.41818
eV/atom
Energy/atom
-6.81555
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.2791
eV/atom
Volume/atom
13.65
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
7.212
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
85.459
GPa
GVRH
36.511
GPa
Young's Modulus E
95.879
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.341
Vickers Hardness Est.
3.066
GPa
Ductility
Brittle
Anisotropy
1.349
Lame λ
61.118
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.727
Element Family
Metalloid-Nonmetal
Solute Fraction
0.273
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3490
Homogeneous Poisson ν
0.3130
Homogeneity
0.3130

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12803
Reference Citation

The crystal structure and related material properties of BaEr2F8 were obtained from the Materials Project database (MP-ID: mp-12803, 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_BaEr2F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22982923
_cell_length_b   6.25073929
_cell_length_c   6.25073973
_cell_angle_alpha   112.91246961
_cell_angle_beta   95.18040302
_cell_angle_gamma   95.18039801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaEr2F8
_chemical_formula_sum   'Ba1 Er2 F8'
_cell_volume   150.18135825
_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
  Ba  Ba0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Er  Er1  1  0.50000000  0.32433326  0.67566674  1.0
  Er  Er2  1  0.50000000  0.67566674  0.32433326  1.0
  F  F3  1  -0.00000000  0.73796961  0.26203039  1.0
  F  F4  1  0.00000000  0.26203039  0.73796961  1.0
  F  F5  1  0.22536912  0.39415196  0.39415196  1.0
  F  F6  1  0.43836233  0.67163513  0.95347784  1.0
  F  F7  1  0.56163767  0.04652216  0.32836487  1.0
  F  F8  1  0.56163767  0.32836487  0.04652216  1.0
  F  F9  1  0.43836233  0.95347784  0.67163513  1.0
  F  F10  1  0.77463088  0.60584804  0.60584804  1.0
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