RbCaAs

Elasticity Data ELA

MP-ID: mp-9845 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

RbCaAs

MP-ID

mp-9845

Elements

Sites

Density

3.1572

g/cm³

Volume

210.88

Å³

Cell a

5.1563

Cell b

5.1563

Cell c

7.9314

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
11.16	7.9314	2.8	(0,0,1)
24.41	3.6461	52.2	(1,1,0)
26.91	3.3128	29.5	(1,1,1)
28.39	3.1435	100.0	(1,0,2)
33.38	2.6841	30.0	(1,1,2)
34.80	2.5782	60.0	(2,0,0)
38.26	2.3526	15.5	(1,0,3)
42.22	2.1403	4.3	(1,1,3)
45.50	1.9935	53.5	(2,1,2)
49.23	1.8507	6.9	(1,0,4)
50.03	1.8230	20.6	(2,2,0)
52.54	1.7419	14.8	(1,1,4)
52.67	1.7378	12.0	(2,1,3)
56.43	1.6306	10.5	(3,1,0)
57.72	1.5972	6.1	(3,1,1)
58.16	1.5863	4.3	(0,0,5)
58.53	1.5770	12.5	(3,0,2)
58.74	1.5718	1.6	(2,0,4)
61.49	1.5081	9.4	(3,1,2)
61.70	1.5035	7.0	(2,1,4)
64.01	1.4546	3.5	(1,1,5)
64.69	1.4410	3.2	(3,0,3)
67.49	1.3878	1.9	(3,1,3)
69.59	1.3510	9.8	(2,0,5)

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Energy Properties

Formation Energy/atom

-0.84038

eV/atom

Energy/atom

-3.39246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9240

eV/atom

Volume/atom

35.15

Å³

c/a Ratio

1.5382

Electronic Properties

Metallic

Non-metal

Band Gap

1.299

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

21.936

GPa

G_VRH

11.138

GPa

Young's Modulus E

28.577

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.969

Vickers Hardness Est.

0.707

GPa

Ductility

Brittle

Anisotropy

1.203

Lame λ

14.511

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2030

Homogeneous Poisson ν

0.2830

Debye Temperature

325.3

Sound Velocity

2,093.5

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (6)

aaacmyne aaadmupb aaaelwha aaaencpd aaafachv aaafwwla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9845

Reference Citation

The crystal structure and related material properties of RbCaAs were obtained from the Materials Project database (MP-ID: mp-9845, 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_RbCaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15632712
_cell_length_b   5.15632712
_cell_length_c   7.93134729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCaAs
_chemical_formula_sum   'Rb2 Ca2 As2'
_cell_volume   210.87635665
_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
  Rb  Rb0  1  0.75000000  0.75000000  0.37296639  1.0
  Rb  Rb1  1  0.25000000  0.25000000  0.62703361  1.0
  Ca  Ca2  1  0.25000000  0.75000000  0.00000000  1.0
  Ca  Ca3  1  0.75000000  0.25000000  0.00000000  1.0
  As  As4  1  0.25000000  0.25000000  0.18465812  1.0
  As  As5  1  0.75000000  0.75000000  0.81534188  1.0

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