BeGeAs2

Elasticity Data ELA

MP-ID: mp-1009088 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

BeGeAs2

MP-ID

mp-1009088

Elements

Sites

Density

4.8563

g/cm³

Volume

158.31

Å³

Cell a

5.4013

Cell b

5.4013

Cell c

6.6358

α Angle

114.02

β Angle

114.02

γ Angle

90.00

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
18.35	4.8356	11.5	(1,0,0)
28.58	3.1233	100.0	(1,1,0)
29.72	3.0058	11.8	(1,0,1)
33.01	2.7132	3.1	(0,0,2)
33.17	2.7007	5.2	(2,0,-1)
38.17	2.3578	14.3	(2,1,-1)
45.01	2.0140	1.9	(1,0,2)
45.01	2.0140	1.9	(1,0,-3)
45.13	2.0089	2.8	(2,-1,1)
47.50	1.9141	43.3	(2,0,1)
47.62	1.9097	20.6	(2,-2,0)
51.45	1.7762	5.0	(3,0,-1)
56.27	1.6348	3.6	(1,1,2)
56.27	1.6348	10.8	(1,-1,3)
56.48	1.6292	25.8	(3,1,-1)
57.04	1.6145	1.8	(2,1,1)
59.16	1.5616	1.3	(2,-2,2)
67.70	1.3841	2.4	(3,2,-1)
67.70	1.3841	2.4	(3,-2,-2)
69.26	1.3566	3.6	(0,0,4)
69.63	1.3503	6.0	(4,0,-2)
72.43	1.3048	1.6	(2,1,2)
72.71	1.3006	1.7	(4,1,-2)
76.75	1.2419	5.2	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.16887

eV/atom

Energy/atom

-4.59454

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1529

eV/atom

Volume/atom

19.79

Å³

c/a Ratio

1.2286

Electronic Properties

Metallic

Non-metal

Band Gap

0.652

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

68.992

GPa

G_VRH

52.074

GPa

Young's Modulus E

124.818

GPa

Poisson Ratio ν

0.198

Pugh Ratio K/G

1.325

Vickers Hardness Est.

11.531

GPa

Ductility

Ductile

Anisotropy

0.299

Lame λ

34.276

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2990

Homogeneous Poisson ν

0.1980

Debye Temperature

563.0

Sound Velocity

3,614.5

m/s

Homogeneity

0.1980

Related Tasks

Related computation task IDs (6)

aaaclnyi aaadohoy aaadumng aaaemmpo aaaepgfu aaafbbhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009088

Reference Citation

The crystal structure and related material properties of BeGeAs2 were obtained from the Materials Project database (MP-ID: mp-1009088, 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_BeGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40130583
_cell_length_b   5.40130583
_cell_length_c   6.63578615
_cell_angle_alpha   114.01545436
_cell_angle_beta   114.01545436
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGeAs2
_chemical_formula_sum   'Be2 Ge2 As4'
_cell_volume   158.31249595
_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
  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge2  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0
  As  As4  1  0.12500000  0.65340991  0.75000000  1.0
  As  As5  1  0.90340991  0.87500000  0.25000000  1.0
  As  As6  1  0.62500000  0.09659009  0.75000000  1.0
  As  As7  1  0.34658909  0.37500000  0.25000000  1.0

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