CsBeF3

Elasticity Data ELA

MP-ID: mp-1017555 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CsBeF3

MP-ID

mp-1017555

Elements

Sites

Density

5.0266

g/cm³

Volume

65.71

Å³

Cell a

4.0353

Cell b

4.0353

Cell c

4.0353

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.03	4.0353	94.1	(1,0,0)
31.35	2.8534	100.0	(1,1,0)
38.65	2.3298	92.5	(1,1,1)
44.93	2.0177	49.6	(2,0,0)
50.58	1.8047	42.9	(2,1,0)
55.80	1.6474	39.8	(2,1,1)
65.41	1.4267	29.7	(2,2,0)
69.94	1.3451	21.5	(2,2,1)
74.33	1.2761	18.0	(3,1,0)
78.63	1.2167	29.5	(3,1,1)
82.87	1.1649	9.8	(2,2,2)
87.07	1.1192	10.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.74110

eV/atom

Energy/atom

-4.81932

eV/atom

Energy above Hull

0.6626

eV/atom

Uncorrected Energy

-4.5421

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

5.367

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

80.268

GPa

G_VRH

25.875

GPa

Young's Modulus E

70.093

GPa

Poisson Ratio ν

0.354

Pugh Ratio K/G

3.102

Vickers Hardness Est.

0.567

GPa

Ductility

Brittle

Anisotropy

52.377

Lame λ

63.018

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

52.3770

Homogeneous Poisson ν

0.3540

Debye Temperature

903.1

Sound Velocity

2,552.4

m/s

Homogeneity

0.3540

Related Tasks

Related computation task IDs (5)

aaadcttn aaadnsli aaadwkps aaaeohek aaafiuda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017555

Reference Citation

The crystal structure and related material properties of CsBeF3 were obtained from the Materials Project database (MP-ID: mp-1017555, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CsBeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03534100
_cell_length_b   4.03534100
_cell_length_c   4.03534100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBeF3
_chemical_formula_sum   'Cs1 Be1 F3'
_cell_volume   65.71139998
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.50000000  0.00000000  0.50000000  1.0

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