CrH9(CN2)3

High-Entropy Materials HEA

MP-ID: mp-744019 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CrH9(CN2)3

MP-ID

mp-744019

Elements

Sites

Density

1.1154

g/cm³

Volume

539.34

Å³

Cell a

5.8857

Cell b

8.2698

Cell c

11.7649

α Angle

89.86

β Angle

95.53

γ Angle

108.79

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
7.55	11.7047	100.0	(0,0,1)
11.31	7.8254	87.8	(0,1,0)
13.80	6.4162	24.8	(0,1,1)
15.14	5.8524	10.6	(0,0,2)
15.99	5.5435	5.2	(1,0,0)
16.99	5.2180	7.5	(1,0,-1)
17.47	5.0761	2.7	(1,-1,-1)
18.55	4.7830	4.6	(1,-1,1)
18.66	4.7563	33.6	(0,1,-2)
19.21	4.6200	4.4	(0,1,2)
21.45	4.1432	9.3	(1,-1,-2)
22.45	3.9596	2.3	(1,1,0)
22.73	3.9127	7.5	(0,2,0)
22.79	3.9016	8.7	(0,0,3)
23.07	3.8546	1.2	(1,1,-1)
23.20	3.8336	3.4	(1,-2,0)
23.21	3.8331	2.9	(1,-1,2)
23.76	3.7451	3.8	(0,2,-1)
24.14	3.6873	1.2	(1,-2,-1)
24.20	3.6775	3.0	(0,2,1)
24.35	3.6550	4.8	(1,1,1)
25.20	3.5347	8.6	(0,1,-3)
25.82	3.4502	16.8	(0,1,3)
27.03	3.2992	17.4	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.09215

eV/atom

Energy/atom

-6.11480

eV/atom

Energy above Hull

0.4924

eV/atom

Uncorrected Energy

-6.0008

eV/atom

Volume/atom

14.19

Å³

c/a Ratio

1.9989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.474

Element Family

Alkali-AlkEarth

Solute Fraction

0.526

Interstitial Fraction

0.474

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1644

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6805

J/mol·K

Ω Parameter

0.7605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4150

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8399

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacflad aaaefkyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-744019

Reference Citation

The crystal structure and related material properties of CrH9(CN2)3 were obtained from the Materials Project database (MP-ID: mp-744019, 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_CrH9(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88568000
_cell_length_b   8.26982003
_cell_length_c   11.76488929
_cell_angle_alpha   89.85570927
_cell_angle_beta   95.53332110
_cell_angle_gamma   108.79142042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH9(CN2)3
_chemical_formula_sum   'Cr2 H18 C6 N12'
_cell_volume   539.34174890
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.00000000  1.0
  H  H2  1  0.55236900  0.62100200  0.58057800  1.0
  H  H3  1  0.22875000  0.99912300  0.90812000  1.0
  H  H4  1  0.86157800  0.52699800  0.26928900  1.0
  H  H5  1  0.44763100  0.37899800  0.41942200  1.0
  H  H6  1  0.77125000  0.00087700  0.09188000  1.0
  H  H7  1  0.13842200  0.47300200  0.73071100  1.0
  H  H8  1  0.60099400  0.66442100  0.63813700  1.0
  H  H9  1  0.65870700  0.98502900  0.32747000  1.0
  H  H10  1  0.35488500  0.10313000  0.53922000  1.0
  H  H11  1  0.39900600  0.33557900  0.36186300  1.0
  H  H12  1  0.34129300  0.01497100  0.67253000  1.0
  H  H13  1  0.64511500  0.89687000  0.46078000  1.0
  H  H14  1  0.76782100  0.39411100  0.14270500  1.0
  H  H15  1  0.65431500  0.33986500  0.60455400  1.0
  H  H16  1  0.92198300  0.53718300  0.80057800  1.0
  H  H17  1  0.23217900  0.60588900  0.85729500  1.0
  H  H18  1  0.34568500  0.66013500  0.39544600  1.0
  H  H19  1  0.07801700  0.46281700  0.19942200  1.0
  C  C20  1  0.59417200  0.24666100  0.67307900  1.0
  C  C21  1  0.01737400  0.22286600  0.92636000  1.0
  C  C22  1  0.91467600  0.49993400  0.18626500  1.0
  C  C23  1  0.40582800  0.75333900  0.32692100  1.0
  C  C24  1  0.98262600  0.77713400  0.07364000  1.0
  C  C25  1  0.08532400  0.50006600  0.81373500  1.0
  N  N26  1  0.10268600  0.00431600  0.37996800  1.0
  N  N27  1  0.95679500  0.64741800  0.12018900  1.0
  N  N28  1  0.95612000  0.13303500  0.64774800  1.0
  N  N29  1  0.89731400  0.99568400  0.62003200  1.0
  N  N30  1  0.04320500  0.35258200  0.87981100  1.0
  N  N31  1  0.04388000  0.86696500  0.35225200  1.0
  N  N32  1  0.64983800  0.89550000  0.90391200  1.0
  N  N33  1  0.21612500  0.15062000  0.14740800  1.0
  N  N34  1  0.57716900  0.88395700  0.37592900  1.0
  N  N35  1  0.35016200  0.10450000  0.09608800  1.0
  N  N36  1  0.78387500  0.84938000  0.85259200  1.0
  N  N37  1  0.42283100  0.11604300  0.62407100  1.0

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