CaAc3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983567 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaAc3

MP-ID

mp-983567

Elements

Sites

Density

6.4536

g/cm³

Volume

371.08

Å³

Cell a

8.0519

Cell b

8.0519

Cell c

6.6090

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
12.69	6.9732	8.8	(1,0,-1,0)
18.50	4.7968	9.4	(1,0,-1,1)
18.50	4.7968	18.9	(1,-1,0,1)
22.08	4.0260	8.0	(2,-1,-1,0)
22.08	4.0260	4.0	(1,-2,1,0)
25.55	3.4866	11.4	(2,0,-2,0)
25.55	3.4866	22.8	(2,-2,0,0)
26.98	3.3045	39.8	(0,0,0,2)
28.95	3.0838	50.0	(2,0,-2,1)
28.95	3.0838	100.0	(2,-2,0,1)
29.92	2.9862	1.7	(1,-1,0,2)
34.02	2.6356	1.4	(3,-1,-2,0)
35.13	2.5543	7.8	(2,-1,-1,2)
36.71	2.4481	3.2	(3,-1,-2,1)
36.71	2.4481	3.2	(3,-2,-1,1)
36.71	2.4481	3.2	(2,-3,1,1)
37.50	2.3984	8.5	(2,0,-2,2)
37.50	2.3984	16.9	(2,-2,0,2)
38.74	2.3244	1.0	(3,0,-3,0)
38.74	2.3244	2.0	(3,-3,0,0)
43.06	2.1007	3.6	(1,0,-1,3)
43.94	2.0605	1.8	(3,-1,-2,2)
45.04	2.0130	20.4	(4,-2,-2,0)
45.04	2.0130	10.2	(2,-4,2,0)

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Energy Properties

Formation Energy/atom

0.02783

eV/atom

Energy/atom

-53.20985

eV/atom

Energy above Hull

0.0278

eV/atom

Uncorrected Energy

-53.2098

eV/atom

Volume/atom

46.38

Å³

c/a Ratio

0.8208

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2448

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011440

μB/Å³

Elastic Properties

K_VRH

22.937

GPa

G_VRH

13.541

GPa

Young's Modulus E

33.943

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.694

Vickers Hardness Est.

1.957

GPa

Ductility

Ductile

Anisotropy

0.205

Lame λ

13.910

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Ac · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2050

Homogeneous Poisson ν

0.2530

Debye Temperature

349.2

Sound Velocity

1,608.8

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (3)

aaaceasx aaadvjrk aaaeltdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983567

Reference Citation

The crystal structure and related material properties of CaAc3 were obtained from the Materials Project database (MP-ID: mp-983567, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaAc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05193014
_cell_length_b   8.05192546
_cell_length_c   6.60894949
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAc3
_chemical_formula_sum   'Ca2 Ac6'
_cell_volume   371.07603405
_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  0.33333200  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.24999900  1.0
  Ac  Ac2  1  0.16790561  0.33581223  0.24999900  1.0
  Ac  Ac3  1  0.66418777  0.83209339  0.24999900  1.0
  Ac  Ac4  1  0.16790561  0.83209339  0.24999900  1.0
  Ac  Ac5  1  0.83209439  0.66418777  0.75000000  1.0
  Ac  Ac6  1  0.33581323  0.16790561  0.75000000  1.0
  Ac  Ac7  1  0.83209439  0.16790561  0.75000000  1.0

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