AcLa3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985059 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

AcLa3

MP-ID

mp-985059

Elements

Sites

Density

6.7936

g/cm³

Volume

157.34

Å³

Cell a

6.5793

Cell b

6.5793

Cell c

6.5793

α Angle

131.30

β Angle

131.30

γ Angle

71.34

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
16.59	5.3449	1.5	(1,1,-1)
18.34	4.8381	4.7	(1,0,0)
23.18	3.8365	1.4	(0,0,1)
28.64	3.1167	100.0	(1,1,0)
30.00	2.9784	1.5	(2,1,-1)
33.02	2.7128	34.5	(1,-1,1)
33.53	2.6725	16.6	(2,2,-2)
38.03	2.3662	1.7	(1,0,1)
45.21	2.0056	1.1	(2,1,0)
47.39	1.9183	12.7	(0,0,2)
47.77	1.9038	24.7	(3,1,-1)
56.32	1.6336	30.4	(2,0,1)
56.99	1.6159	14.7	(3,3,-2)
59.30	1.5584	13.0	(2,2,0)
69.27	1.3564	4.1	(2,-2,2)
70.47	1.3362	1.9	(4,4,-4)
76.61	1.2437	6.2	(1,1,2)
77.19	1.2359	12.1	(4,2,-1)
78.90	1.2132	5.7	(1,-1,3)
79.19	1.2095	5.7	(4,0,0)
80.05	1.1987	5.5	(5,3,-3)
88.51	1.1047	8.9	(3,1,1)
89.35	1.0964	4.4	(4,4,-2)

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Energy Properties

Formation Energy/atom

0.02558

eV/atom

Energy/atom

-39.44238

eV/atom

Energy above Hull

0.0256

eV/atom

Uncorrected Energy

-39.4424

eV/atom

Volume/atom

39.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

25.050

GPa

G_VRH

12.805

GPa

Young's Modulus E

32.822

GPa

Poisson Ratio ν

0.282

Pugh Ratio K/G

1.956

Vickers Hardness Est.

1.054

GPa

Ductility

Brittle

Anisotropy

0.880

Lame λ

16.513

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 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

0.624

Family

Binary Alloy

Matrix Element

La · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8800

Homogeneous Poisson ν

0.2820

Debye Temperature

154.8

Sound Velocity

1,530.0

m/s

Homogeneity

0.2820

Related Tasks

Related computation task IDs (5)

aaadopfk aaadvzys aaaelcun aaaeqkcr aaafbkqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985059

Reference Citation

The crystal structure and related material properties of AcLa3 were obtained from the Materials Project database (MP-ID: mp-985059, 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_AcLa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57927284
_cell_length_b   6.57927284
_cell_length_c   6.57927284
_cell_angle_alpha   131.29754605
_cell_angle_beta   131.29754605
_cell_angle_gamma   71.34076517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcLa3
_chemical_formula_sum   'Ac1 La3'
_cell_volume   157.34157769
_cell_formula_units_Z   1
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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.74999900  0.25000000  0.49999900  1.0
  La  La2  1  0.25000000  0.74999900  0.49999900  1.0
  La  La3  1  0.50000000  0.50000000  0.00000000  1.0

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