CrCl

Traditional Materials TRA

MP-ID: mp-1183702 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CrCl

MP-ID

mp-1183702

Elements

Sites

Density

2.8631

g/cm³

Volume

101.44

Å³

Cell a

4.1109

Cell b

4.1109

Cell c

6.9310

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
25.01	3.5601	100.0	(1,0,-1,0)
25.71	3.4655	57.7	(0,0,0,2)
28.18	3.1668	85.8	(1,0,-1,1)
36.17	2.4833	33.0	(1,0,-1,2)
44.06	2.0554	25.2	(1,1,-2,0)
44.06	2.0554	50.3	(2,-1,-1,0)
46.88	1.9380	84.1	(1,0,-1,3)
51.33	1.7801	11.4	(2,0,-2,0)
51.71	1.7679	42.0	(2,-1,-1,2)
53.12	1.7241	8.4	(2,0,-2,1)
53.12	1.7241	4.2	(2,-2,0,1)
58.27	1.5834	4.7	(2,0,-2,2)
58.27	1.5834	2.3	(2,-2,0,2)
66.29	1.4101	17.6	(2,0,-2,3)
66.29	1.4101	8.8	(2,-2,0,3)
69.91	1.3456	5.4	(3,-1,-2,0)
69.91	1.3456	2.7	(3,-2,-1,0)
71.17	1.3248	1.7	(2,-1,-1,4)
71.41	1.3209	3.1	(2,1,-3,1)
71.41	1.3209	6.2	(3,-1,-2,1)
73.28	1.2917	16.0	(1,0,-1,5)
75.84	1.2544	4.0	(3,-1,-2,2)
75.84	1.2544	2.0	(3,-2,-1,2)
81.03	1.1867	7.1	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.28384

eV/atom

Energy/atom

-6.03463

eV/atom

Energy above Hull

0.7790

eV/atom

Uncorrected Energy

-5.7276

eV/atom

Volume/atom

25.36

Å³

c/a Ratio

1.6860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9967

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Binary Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (5)

aaadehgq aaadnxas aaadwbxh aaaetizu aaafizpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183702

Reference Citation

The crystal structure and related material properties of CrCl were obtained from the Materials Project database (MP-ID: mp-1183702, 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_CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11087956
_cell_length_b   4.11087956
_cell_length_c   6.93098900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999287
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCl
_chemical_formula_sum   'Cr2 Cl2'
_cell_volume   101.43676211
_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  0.66666700  0.33333300  0.87068500  1.0
  Cr  Cr1  1  0.33333300  0.66666700  0.37068500  1.0
  Cl  Cl2  1  0.66666700  0.33333300  0.50431500  1.0
  Cl  Cl3  1  0.33333300  0.66666700  0.00431500  1.0

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