CaF3

Traditional Materials TRA

MP-ID: mp-1183589 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaF3

MP-ID

mp-1183589

Elements

Sites

Density

3.3814

g/cm³

Volume

95.34

Å³

Cell a

4.9422

Cell b

4.9422

Cell c

4.5073

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

Stability

Packing Fraction

0.7405

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
20.75	4.2800	16.3	(1,0,-1,0)
20.75	4.2800	8.1	(1,-1,0,0)
28.76	3.1037	24.8	(1,0,-1,1)
36.36	2.4711	4.1	(1,1,-2,0)
36.36	2.4711	8.2	(2,-1,-1,0)
40.01	2.2537	58.4	(0,0,0,2)
42.23	2.1400	24.1	(2,0,-2,0)
42.23	2.1400	12.0	(2,-2,0,0)
45.49	1.9941	5.6	(1,0,-1,2)
47.00	1.9332	100.0	(2,0,-2,1)
47.00	1.9332	50.0	(2,-2,0,1)
55.16	1.6652	2.5	(1,1,-2,2)
55.16	1.6652	5.0	(2,-1,-1,2)
59.57	1.5518	14.2	(2,0,-2,2)
59.57	1.5518	7.1	(2,-2,0,2)
60.84	1.5226	3.9	(2,1,-3,1)
60.84	1.5226	3.9	(3,-1,-2,1)
60.84	1.5226	3.9	(3,-2,-1,1)
65.42	1.4267	1.4	(3,0,-3,0)
65.89	1.4176	2.6	(1,0,-1,3)
77.21	1.2355	5.4	(2,2,-4,0)
77.21	1.2355	10.8	(4,-2,-2,0)
77.65	1.2297	16.4	(2,0,-2,3)
77.65	1.2297	8.2	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-3.01783

eV/atom

Energy/atom

-4.95516

eV/atom

Energy above Hull

0.1488

eV/atom

Uncorrected Energy

-4.6087

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

0.9120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.622

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaadbble aaadonsh aaaduqwo aaaeprep aaafboat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183589

Reference Citation

The crystal structure and related material properties of CaF3 were obtained from the Materials Project database (MP-ID: mp-1183589, 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_CaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94216487
_cell_length_b   4.94216487
_cell_length_c   4.50730300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaF3
_chemical_formula_sum   'Ca2 F6'
_cell_volume   95.34148469
_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
  Ca  Ca0  1  0.33333300  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.25000000  1.0
  F  F2  1  0.17634100  0.35268100  0.25000000  1.0
  F  F3  1  0.64731900  0.82365900  0.25000000  1.0
  F  F4  1  0.17634100  0.82365900  0.25000000  1.0
  F  F5  1  0.82365900  0.64731900  0.75000000  1.0
  F  F6  1  0.35268100  0.17634100  0.75000000  1.0
  F  F7  1  0.82365900  0.17634100  0.75000000  1.0

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