LiCa3

Traditional Materials TRA

MP-ID: mp-976272 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LiCa3

MP-ID

mp-976272

Elements

Sites

Density

1.4054

g/cm³

Volume

150.26

Å³

Cell a

6.6653

Cell b

6.6653

Cell c

6.6653

α Angle

134.09

β Angle

134.09

γ Angle

66.94

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 24)

2θ	d (Å)	I	hkl
15.94	5.5599	9.0	(1,1,-1)
18.84	4.7094	24.2	(1,0,-1)
24.21	3.6760	6.5	(1,-1,0)
29.12	3.0664	100.0	(2,0,-1)
29.60	3.0180	7.6	(2,1,-2)
32.20	2.7800	18.9	(2,2,-2)
34.51	2.5993	30.9	(1,-1,1)
38.22	2.3547	3.6	(2,0,-2)
39.60	2.2757	6.5	(2,-1,-1)
40.69	2.2173	3.0	(3,1,-2)
44.30	2.0447	2.3	(3,2,-3)
46.09	1.9695	4.0	(3,0,-2)
47.91	1.8987	22.5	(3,1,-3)
49.60	1.8380	10.1	(2,-2,0)
52.43	1.7451	1.3	(3,-1,-1)
53.52	1.7122	1.2	(2,-1,-2)
55.53	1.6549	13.9	(3,3,-4)
55.93	1.6440	1.0	(2,-2,1)
57.33	1.6071	1.9	(4,1,-3)
58.55	1.5765	23.3	(3,-1,-2)
60.37	1.5332	10.5	(4,0,-2)
65.25	1.4299	1.2	(3,-2,-1)
66.02	1.4151	1.2	(4,0,-3)
67.37	1.3900	1.8	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.07015

eV/atom

Energy/atom

-5.80525

eV/atom

Energy above Hull

0.0774

eV/atom

Uncorrected Energy

-1.9084

eV/atom

Volume/atom

37.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0150

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

K_VRH

15.360

GPa

G_VRH

-6.125

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.508

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.907

Lame λ

19.443

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 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

0.670

Family

Binary Alloy

Matrix Element

Ca · 0.750

Related Tasks

Related computation task IDs (2)

aaacdomj aaaeflei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976272

Reference Citation

The crystal structure and related material properties of LiCa3 were obtained from the Materials Project database (MP-ID: mp-976272, 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_LiCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66526832
_cell_length_b   6.66526832
_cell_length_c   6.66526832
_cell_angle_alpha   134.09340310
_cell_angle_beta   134.09340310
_cell_angle_gamma   66.94215753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa3
_chemical_formula_sum   'Li1 Ca3'
_cell_volume   150.26254451
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.75000000  0.25000000  0.50000000  1.0
  Ca  Ca2  1  0.25000000  0.75000000  0.50000000  1.0
  Ca  Ca3  1  0.50000000  0.50000000  0.00000000  1.0

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