Cr(B3H8)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-666728 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cr(B3H8)2

MP-ID

mp-666728

Elements

Sites

Density

1.0574

g/cm³

Volume

208.85

Å³

Cell a

4.4752

Cell b

5.8843

Cell c

8.9893

α Angle

105.93

β Angle

92.45

γ Angle

111.62

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
10.37	8.5311	100.0	(0,0,1)
16.98	5.2218	4.4	(0,1,-1)
17.06	5.1963	59.9	(0,1,0)
20.82	4.2656	3.2	(0,0,2)
21.63	4.1082	8.2	(1,-1,0)
22.46	3.9592	18.1	(0,1,-2)
22.47	3.9572	14.0	(1,0,-1)
22.65	3.9261	41.9	(0,1,1)
23.21	3.8324	41.4	(1,-1,1)
25.55	3.4869	16.0	(1,0,1)
27.62	3.2294	25.0	(1,0,-2)
28.85	3.0949	9.0	(1,-1,2)
30.77	2.9063	4.7	(0,1,-3)
31.00	2.8844	3.1	(0,1,2)
31.46	2.8437	2.5	(0,0,3)
31.49	2.8410	11.8	(1,1,-1)
31.51	2.8395	10.2	(1,-1,-2)
32.02	2.7952	1.6	(1,-2,1)
32.61	2.7455	14.3	(1,0,2)
32.69	2.7394	8.2	(1,-2,0)
32.71	2.7374	3.1	(1,1,0)
32.74	2.7351	13.2	(0,2,-1)
33.75	2.6554	6.6	(1,1,-2)
34.35	2.6109	8.5	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.73475

eV/atom

Energy/atom

-4.24061

eV/atom

Energy above Hull

0.8202

eV/atom

Uncorrected Energy

-3.7665

eV/atom

Volume/atom

9.08

Å³

c/a Ratio

2.0087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6551

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.696

Element Family

Alkali-AlkEarth

Solute Fraction

0.304

Interstitial Fraction

0.261

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7393

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1467

J/mol·K

Ω Parameter

1.9437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

71.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1229

smaller = more stable mixing

VEC

1.739

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6730

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

Interstitial Alloy

Matrix Element

H · 0.696

Related Tasks

Related computation task IDs (5)

aaaddmjl aaadnmbq aaadtfkw aaaetpgt aaafxamp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-666728

Reference Citation

The crystal structure and related material properties of Cr(B3H8)2 were obtained from the Materials Project database (MP-ID: mp-666728, 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_Cr(B3H8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47519200
_cell_length_b   5.88429525
_cell_length_c   8.98925330
_cell_angle_alpha   105.93312728
_cell_angle_beta   92.45341671
_cell_angle_gamma   111.62065786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(B3H8)2
_chemical_formula_sum   'Cr1 B6 H16'
_cell_volume   208.84661301
_cell_formula_units_Z   1
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  0.00000000  0.50000000  1.0
  B  B1  1  0.00776700  0.30718200  0.30471500  1.0
  B  B2  1  0.99223300  0.69281800  0.69528500  1.0
  B  B3  1  0.97858600  0.20333100  0.13229600  1.0
  B  B4  1  0.95309000  0.99550000  0.31287700  1.0
  B  B5  1  0.02141400  0.79666900  0.86770400  1.0
  B  B6  1  0.04691000  0.00450000  0.68712300  1.0
  H  H7  1  0.23214800  0.28461200  0.02397700  1.0
  H  H8  1  0.74162100  0.56667000  0.66873400  1.0
  H  H9  1  0.17663400  0.94236100  0.34195000  1.0
  H  H10  1  0.75908300  0.33257400  0.38286600  1.0
  H  H11  1  0.05921100  0.05636900  0.81440700  1.0
  H  H12  1  0.82336600  0.05763900  0.65805000  1.0
  H  H13  1  0.24091700  0.66742600  0.61713400  1.0
  H  H14  1  0.03052100  0.43652000  0.17138200  1.0
  H  H15  1  0.28216500  0.84072300  0.89750500  1.0
  H  H16  1  0.76785200  0.71538800  0.97602300  1.0
  H  H17  1  0.71783500  0.15927700  0.10249500  1.0
  H  H18  1  0.67415700  0.81508300  0.39920000  1.0
  H  H19  1  0.32584300  0.18491700  0.60080000  1.0
  H  H20  1  0.94078900  0.94363100  0.18559300  1.0
  H  H21  1  0.96947900  0.56348000  0.82861800  1.0
  H  H22  1  0.25837900  0.43333000  0.33126600  1.0

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