CaBe2(PO4)2

Elasticity Data ELA

MP-ID: mp-6772 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaBe2(PO4)2

MP-ID

mp-6772

Elements

Sites

Density

2.8000

g/cm³

Volume

588.41

Å³

Cell a

8.8742

Cell b

7.8715

Cell c

8.4239

α Angle

89.55

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.05	5.8886	7.9	(1,1,0)
18.43	4.8130	1.2	(1,1,-1)
22.59	3.9356	36.8	(0,2,0)
22.65	3.9258	9.8	(2,0,1)
23.01	3.8653	19.5	(2,1,0)
23.38	3.8050	4.3	(1,0,2)
23.88	3.7258	4.2	(0,1,2)
24.04	3.7015	100.0	(0,1,-2)
24.75	3.5977	8.7	(1,2,0)
25.32	3.5182	68.0	(2,1,1)
25.39	3.5079	1.6	(2,1,-1)
25.94	3.4353	28.8	(1,1,2)
26.08	3.4162	1.2	(1,1,-2)
26.88	3.3172	36.5	(1,2,1)
27.02	3.3000	7.9	(1,2,-1)
29.24	3.0547	53.6	(2,0,2)
30.36	2.9443	9.4	(2,2,0)
30.98	2.8869	8.1	(0,2,2)
31.23	2.8644	1.7	(0,2,-2)
32.07	2.7910	18.2	(3,0,1)
32.15	2.7845	1.3	(2,2,1)
32.27	2.7743	11.9	(2,2,-1)
32.33	2.7690	30.6	(3,1,0)
32.62	2.7453	12.5	(1,2,2)

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Energy Properties

Formation Energy/atom

-3.11915

eV/atom

Energy/atom

-7.72677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3040

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

5.826

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

84.663

GPa

G_VRH

51.832

GPa

Young's Modulus E

129.142

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.633

Vickers Hardness Est.

8.344

GPa

Ductility

Ductile

Anisotropy

0.363

Lame λ

50.108

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3630

Homogeneous Poisson ν

0.2460

Debye Temperature

806.2

Sound Velocity

4,774.2

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (2)

aaabwend aaaedfdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6772

Reference Citation

The crystal structure and related material properties of CaBe2(PO4)2 were obtained from the Materials Project database (MP-ID: mp-6772, 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

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Raw CIF Data

# generated using pymatgen
data_CaBe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87417500
_cell_length_b   7.87145200
_cell_length_c   8.42389127
_cell_angle_alpha   89.54960146
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2(PO4)2
_chemical_formula_sum   'Ca4 Be8 P8 O32'
_cell_volume   588.41288523
_cell_formula_units_Z   4
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  0.58510400  0.24403200  0.11277200  1.0
  Ca  Ca1  1  0.08510400  0.75596800  0.38722800  1.0
  Ca  Ca2  1  0.41489600  0.75596800  0.88722800  1.0
  Ca  Ca3  1  0.91489600  0.24403200  0.61277200  1.0
  Be  Be4  1  0.80531100  0.57036800  0.94326000  1.0
  Be  Be5  1  0.92076000  0.06945200  0.23053900  1.0
  Be  Be6  1  0.42076000  0.93054800  0.26946100  1.0
  Be  Be7  1  0.07924000  0.93054800  0.76946100  1.0
  Be  Be8  1  0.57924000  0.06945200  0.73053900  1.0
  Be  Be9  1  0.30531100  0.42963200  0.55674000  1.0
  Be  Be10  1  0.19468900  0.42963200  0.05674000  1.0
  Be  Be11  1  0.69468900  0.57036800  0.44326000  1.0
  P  P12  1  0.69787700  0.93893000  0.43978700  1.0
  P  P13  1  0.19787700  0.06107000  0.06021300  1.0
  P  P14  1  0.30212300  0.06107000  0.56021300  1.0
  P  P15  1  0.80212300  0.93893000  0.93978700  1.0
  P  P16  1  0.91708100  0.43918400  0.23615100  1.0
  P  P17  1  0.41708100  0.56081600  0.26384900  1.0
  P  P18  1  0.08291900  0.56081600  0.76384900  1.0
  P  P19  1  0.58291900  0.43918400  0.73615100  1.0
  O  O20  1  0.92018500  0.25834900  0.31276200  1.0
  O  O21  1  0.57981500  0.25834900  0.81276200  1.0
  O  O22  1  0.07981500  0.74165100  0.68723800  1.0
  O  O23  1  0.42018500  0.74165100  0.18723800  1.0
  O  O24  1  0.65625100  0.76034600  0.49570800  1.0
  O  O25  1  0.15625100  0.23965400  0.00429200  1.0
  O  O26  1  0.34374900  0.23965400  0.50429200  1.0
  O  O27  1  0.84374900  0.76034600  0.99570800  1.0
  O  O28  1  0.80747000  0.06688000  0.07923000  1.0
  O  O29  1  0.30747000  0.93312000  0.42077000  1.0
  O  O30  1  0.19253000  0.93312000  0.92077000  1.0
  O  O31  1  0.69253000  0.06688000  0.57923000  1.0
  O  O32  1  0.92627100  0.49463500  0.81312000  1.0
  O  O33  1  0.42627100  0.50536500  0.68688000  1.0
  O  O34  1  0.07372900  0.50536500  0.18688000  1.0
  O  O35  1  0.57372900  0.49463500  0.31312000  1.0
  O  O36  1  0.91273900  0.00416800  0.80914400  1.0
  O  O37  1  0.41273900  0.99583200  0.69085600  1.0
  O  O38  1  0.08726100  0.99583200  0.19085600  1.0
  O  O39  1  0.58726100  0.00416800  0.30914400  1.0
  O  O40  1  0.63333200  0.56204600  0.87007800  1.0
  O  O41  1  0.13333200  0.43795400  0.62992200  1.0
  O  O42  1  0.36666800  0.43795400  0.12992200  1.0
  O  O43  1  0.86666800  0.56204600  0.37007800  1.0
  O  O44  1  0.63719200  0.94404500  0.87498400  1.0
  O  O45  1  0.13719200  0.05595500  0.62501600  1.0
  O  O46  1  0.36280800  0.05595500  0.12501600  1.0
  O  O47  1  0.86280800  0.94404500  0.37498400  1.0
  O  O48  1  0.69402800  0.43696900  0.59523900  1.0
  O  O49  1  0.19402800  0.56303100  0.90476100  1.0
  O  O50  1  0.30597200  0.56303100  0.40476100  1.0
  O  O51  1  0.80597200  0.43696900  0.09523900  1.0

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