CrF5

Traditional Materials TRA

MP-ID: mp-1041606 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CrF5

MP-ID

mp-1041606

Elements

Sites

Density

2.3783

g/cm³

Volume

205.26

Å³

Cell a

5.9542

Cell b

5.9542

Cell c

11.8876

α Angle

90.00

β Angle

90.00

γ Angle

150.85

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.90	5.9438	90.3	(0,0,2)
15.38	5.7626	67.1	(1,-1,0)
21.48	4.1374	100.0	(1,-1,2)
27.31	3.2651	4.6	(1,-1,3)
30.07	2.9719	3.0	(0,0,4)
30.83	2.8999	13.4	(1,0,0)
31.04	2.8813	2.2	(2,-2,0)
33.94	2.6413	1.6	(1,-1,4)
34.41	2.6063	17.3	(1,0,2)
34.60	2.5927	2.7	(2,-2,2)
38.47	2.3402	21.3	(1,0,3)
38.64	2.3304	10.0	(2,-2,3)
38.86	2.3173	10.8	(2,-1,1)
41.11	2.1956	9.3	(2,-1,2)
43.61	2.0755	18.5	(1,0,4)
43.76	2.0687	11.3	(2,-2,4)
44.65	2.0293	7.6	(2,-1,3)
45.80	1.9813	1.4	(0,0,6)
47.32	1.9209	1.2	(3,-3,0)
47.98	1.8963	4.1	(3,-3,1)
48.59	1.8736	2.6	(1,-1,6)
49.27	1.8494	10.5	(2,-1,4)
49.89	1.8278	2.6	(3,-3,2)
49.92	1.8270	4.1	(3,-2,0)

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Energy Properties

Formation Energy/atom

-2.00647

eV/atom

Energy/atom

-5.21079

eV/atom

Energy above Hull

0.3027

eV/atom

Uncorrected Energy

-4.4926

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.9965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5770

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Binary Alloy

Matrix Element

F · 0.833

Related Tasks

Related computation task IDs (3)

aaachgwh aaadcecw aaadvetm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041606

Reference Citation

The crystal structure and related material properties of CrF5 were obtained from the Materials Project database (MP-ID: mp-1041606, 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_CrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95416382
_cell_length_b   5.95416382
_cell_length_c   11.88762400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.85395736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrF5
_chemical_formula_sum   'Cr2 F10'
_cell_volume   205.25744387
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.00000000  1.0
  F  F2  1  0.70628900  0.29371100  0.25000000  1.0
  F  F3  1  0.29371100  0.70628900  0.75000000  1.0
  F  F4  1  0.94289400  0.05710600  0.58798100  1.0
  F  F5  1  0.05710600  0.94289400  0.41201900  1.0
  F  F6  1  0.62826300  0.37173700  0.91932200  1.0
  F  F7  1  0.37173700  0.62826300  0.08067800  1.0
  F  F8  1  0.37173700  0.62826300  0.41932200  1.0
  F  F9  1  0.62826300  0.37173700  0.58067800  1.0
  F  F10  1  0.94289400  0.05710600  0.91201900  1.0
  F  F11  1  0.05710600  0.94289400  0.08798100  1.0

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