Ca(BH)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017549 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ca(BH)2

MP-ID

mp-1017549

Elements

Sites

Density

2.5399

g/cm³

Volume

41.66

Å³

Cell a

3.4767

Cell b

3.4767

Cell c

3.9793

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
22.34	3.9793	19.4	(0,0,0,1)
29.67	3.0109	27.5	(1,0,-1,0)
29.67	3.0109	13.8	(1,-1,0,0)
37.46	2.4011	100.0	(1,0,-1,1)
45.59	1.9897	11.1	(0,0,0,2)
52.65	1.7384	7.9	(1,1,-2,0)
52.65	1.7384	15.9	(2,-1,-1,0)
55.35	1.6600	10.4	(1,0,-1,2)
55.35	1.6600	5.2	(1,-1,0,2)
57.89	1.5930	3.0	(1,1,-2,1)
57.89	1.5930	5.9	(2,-1,-1,1)
61.61	1.5055	3.3	(2,0,-2,0)
61.61	1.5055	1.6	(2,-2,0,0)
66.39	1.4081	10.3	(2,0,-2,1)
66.39	1.4081	5.1	(2,-2,0,1)
72.16	1.3091	4.9	(1,1,-2,2)
72.16	1.3091	9.8	(2,-1,-1,2)
78.85	1.2139	9.1	(1,0,-1,3)
79.90	1.2005	3.1	(2,0,-2,2)
79.90	1.2005	1.6	(2,-2,0,2)
85.28	1.1380	1.2	(2,1,-3,0)
85.28	1.1380	1.2	(3,-1,-2,0)
85.28	1.1380	1.2	(3,-2,-1,0)
89.59	1.0942	4.5	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.25626

eV/atom

Energy/atom

-4.68720

eV/atom

Energy above Hull

0.2664

eV/atom

Uncorrected Energy

-4.6156

eV/atom

Volume/atom

8.33

Å³

c/a Ratio

1.1446

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

106.786

GPa

G_VRH

86.769

GPa

Young's Modulus E

204.829

GPa

Poisson Ratio ν

0.180

Pugh Ratio K/G

1.231

Vickers Hardness Est.

18.355

GPa

Ductility

Ductile

Anisotropy

0.716

Lame λ

48.940

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.7906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

73.674%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4537

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.722

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.237

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7160

Homogeneous Poisson ν

0.1800

Debye Temperature

955.6

Sound Velocity

6,439.2

m/s

Homogeneity

0.1800

Related Tasks

Related computation task IDs (5)

aaadckus aaadnske aaadwjqf aaaetqvs aaafyiaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017549

Reference Citation

The crystal structure and related material properties of Ca(BH)2 were obtained from the Materials Project database (MP-ID: mp-1017549, 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_Ca(BH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47671927
_cell_length_b   3.47671927
_cell_length_c   3.97929400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH)2
_chemical_formula_sum   'Ca1 B2 H2'
_cell_volume   41.65584696
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.66666700  0.33333300  0.53716400  1.0
  B  B2  1  0.33333300  0.66666700  0.46283600  1.0
  H  H3  1  0.66666700  0.33333300  0.84883100  1.0
  H  H4  1  0.33333300  0.66666700  0.15116900  1.0

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