ErF3

Elasticity Data ELA

MP-ID: mp-9371 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ErF3

MP-ID

mp-9371

Elements

Sites

Density

8.1142

g/cm³

Volume

183.57

Å³

Cell a

4.3437

Cell b

6.2479

Cell c

6.7642

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
24.35	3.6550	25.5	(1,0,1)
24.97	3.5665	65.2	(1,1,0)
26.35	3.3821	66.9	(0,0,2)
28.29	3.1548	100.0	(1,1,1)
31.55	2.8361	73.0	(0,2,1)
35.39	2.5362	4.2	(1,2,0)
36.62	2.4541	28.4	(1,1,2)
37.89	2.3747	1.6	(1,2,1)
41.58	2.1718	13.1	(2,0,0)
44.15	2.0514	3.4	(2,1,0)
44.66	2.0290	17.4	(1,2,2)
45.32	2.0012	1.0	(1,0,3)
46.25	1.9631	25.1	(2,1,1)
47.72	1.9058	39.8	(1,1,3)
48.47	1.8779	26.2	(1,3,0)
49.88	1.8283	34.2	(0,2,3)
49.90	1.8275	15.2	(2,0,2)
50.43	1.8095	19.9	(1,3,1)
52.15	1.7540	18.0	(2,1,2)
53.11	1.7243	21.6	(2,2,1)
54.24	1.6911	12.6	(0,0,4)
56.01	1.6418	17.9	(1,3,2)
59.15	1.5620	8.1	(0,4,0)
60.60	1.5280	9.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-4.46933

eV/atom

Energy/atom

-7.04719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3245

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

1.5573

Electronic Properties

Metallic

Non-metal

Band Gap

7.623

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

72.095

GPa

G_VRH

44.528

GPa

Young's Modulus E

110.778

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.619

Vickers Hardness Est.

7.487

GPa

Ductility

Ductile

Anisotropy

3.521

Lame λ

42.410

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.5210

Homogeneous Poisson ν

0.2440

Homogeneity

0.2440

Related Tasks

Related computation task IDs (5)

aaabndok aaadqyyo aaaelhxx aaaerodc aaafjetp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9371

Reference Citation

The crystal structure and related material properties of ErF3 were obtained from the Materials Project database (MP-ID: mp-9371, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ErF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34367570
_cell_length_b   6.24784654
_cell_length_c   6.76421292
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErF3
_chemical_formula_sum   'Er4 F12'
_cell_volume   183.57139858
_cell_formula_units_Z   4
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  0.93864099  0.63031511  0.75000000  1.0
  Er  Er1  1  0.43864099  0.86968489  0.25000000  1.0
  Er  Er2  1  0.56135901  0.13031511  0.75000000  1.0
  Er  Er3  1  0.06135901  0.36968489  0.25000000  1.0
  F  F4  1  0.37623517  0.16601435  0.43775116  1.0
  F  F5  1  0.87623517  0.33398565  0.56224884  1.0
  F  F6  1  0.12376483  0.66601435  0.06224884  1.0
  F  F7  1  0.62376483  0.83398565  0.93775116  1.0
  F  F8  1  0.59123504  0.52332504  0.25000000  1.0
  F  F9  1  0.09123504  0.97667496  0.75000000  1.0
  F  F10  1  0.90876496  0.02332504  0.25000000  1.0
  F  F11  1  0.40876496  0.47667496  0.75000000  1.0
  F  F12  1  0.37623517  0.16601435  0.06224884  1.0
  F  F13  1  0.87623517  0.33398565  0.93775116  1.0
  F  F14  1  0.12376483  0.66601435  0.43775116  1.0
  F  F15  1  0.62376483  0.83398565  0.56224884  1.0

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