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Ca(BH4)2

Elasticity Data ELA

MP-ID: mp-1181812 · Space group: P4_2/m (#84)

Basic Information

Formula
Ca(BH4)2
MP-ID
mp-1181812
Elements
3
Sites
22
Density
1.0906
g/cm³
Volume
212.45
ų
Cell a
6.9789
Å
Cell b
6.9789
Å
Cell c
4.3620
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.98 4.9348 100.0 (1,1,0)
24.06 3.6989 52.6 (1,0,1)
25.53 3.4894 11.9 (2,0,0)
27.29 3.2682 11.6 (1,1,1)
28.60 3.1210 5.1 (2,1,0)
35.36 2.5382 69.3 (2,1,1)
36.41 2.4674 18.6 (2,2,0)
40.89 2.2069 15.6 (3,1,0)
41.40 2.1810 8.4 (0,0,2)
44.12 2.0526 25.5 (3,0,1)
45.47 1.9948 15.0 (1,1,2)
49.27 1.8495 6.4 (2,0,2)
51.66 1.7692 11.9 (3,2,1)
52.45 1.7447 4.5 (4,0,0)
55.90 1.6449 4.7 (3,3,0)
56.30 1.6341 8.8 (2,2,2)
58.49 1.5780 11.4 (4,1,1)
59.21 1.5605 5.7 (4,2,0)
59.60 1.5513 8.9 (3,1,2)
65.58 1.4234 3.0 (1,0,3)
68.56 1.3687 4.3 (5,1,0)
68.92 1.3624 3.7 (4,0,2)
70.89 1.3294 8.1 (4,3,1)
71.60 1.3180 7.0 (2,1,3)
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Energy Properties

Formation Energy/atom
-0.46738
eV/atom
Energy/atom
-4.33336
eV/atom
Energy above Hull
0.0109
eV/atom
Uncorrected Energy
-4.2032
eV/atom
Volume/atom
9.66
ų
c/a Ratio
0.6250

Electronic Properties

Metallic
Non-metal
Band Gap
5.084
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
15.864
GPa
GVRH
10.493
GPa
Young's Modulus E
25.792
GPa
Poisson Ratio ν
0.229
Pugh Ratio K/G
1.512
Vickers Hardness Est.
1.878
GPa
Ductility
Ductile
Anisotropy
0.863
Lame λ
8.869
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.727
Element Family
Alkali-AlkEarth
Solute Fraction
0.273
Interstitial Fraction
0.182

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8630
Homogeneous Poisson ν
0.2290
Debye Temperature
500.2
K
Sound Velocity
3,435.4
m/s
Homogeneity
0.2290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1181812
Reference Citation

The crystal structure and related material properties of Ca(BH4)2 were obtained from the Materials Project database (MP-ID: mp-1181812, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97886800
_cell_length_b   6.97886800
_cell_length_c   4.36195500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH4)2
_chemical_formula_sum   'Ca2 B4 H16'
_cell_volume   212.44726722
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.00000000  1.0
  B  B2  1  0.79838400  0.68363000  0.00000000  1.0
  B  B3  1  0.20161600  0.31637000  0.00000000  1.0
  B  B4  1  0.31637000  0.79838400  0.50000000  1.0
  B  B5  1  0.68363000  0.20161600  0.50000000  1.0
  H  H6  1  0.62317800  0.69511300  0.00000000  1.0
  H  H7  1  0.37682200  0.30488700  0.00000000  1.0
  H  H8  1  0.30488700  0.62317800  0.50000000  1.0
  H  H9  1  0.69511300  0.37682200  0.50000000  1.0
  H  H10  1  0.86635300  0.76110900  0.77310700  1.0
  H  H11  1  0.13364700  0.23889100  0.77310700  1.0
  H  H12  1  0.23889100  0.86635300  0.27310700  1.0
  H  H13  1  0.76110900  0.13364700  0.27310700  1.0
  H  H14  1  0.86635300  0.76110900  0.22689300  1.0
  H  H15  1  0.13364700  0.23889100  0.22689300  1.0
  H  H16  1  0.23889100  0.86635300  0.72689300  1.0
  H  H17  1  0.76110900  0.13364700  0.72689300  1.0
  H  H18  1  0.82860000  0.50994000  0.00000000  1.0
  H  H19  1  0.17140000  0.49006000  0.00000000  1.0
  H  H20  1  0.49006000  0.82860000  0.50000000  1.0
  H  H21  1  0.50994000  0.17140000  0.50000000  1.0
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