La5Sb3

传统材料 TRA

MP-ID: mp-1106084 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Sb3

MP-ID

mp-1106084

Elements

Sites

Density

6.6231

g/cm³

Volume

531.43

Å³

Cell a

6.6745

Cell b

9.5885

Cell c

9.5884

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

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
10.65	8.3039	12.2	(0,1,-1,-1)
10.65	8.3038	12.2	(0,1,-1,0)
10.65	8.3037	12.3	(0,0,0,1)
18.51	4.7943	1.3	(0,2,-2,-1)
18.51	4.7942	1.3	(0,1,-1,-2)
18.51	4.7941	1.3	(0,1,-1,1)
21.40	4.1519	9.6	(0,2,-2,-2)
21.40	4.1519	9.6	(0,2,-2,0)
21.40	4.1518	9.6	(0,0,0,2)
26.71	3.3373	83.5	(2,0,-2,0)
28.44	3.1386	20.8	(0,3,-3,-2)
28.44	3.1386	20.8	(0,3,-3,-1)
28.44	3.1386	20.8	(0,2,-2,-3)
28.44	3.1385	41.5	(0,1,-1,-3)
28.44	3.1385	20.8	(0,1,-1,2)
28.83	3.0966	11.8	(2,1,-3,-1)
28.83	3.0966	11.8	(2,1,-3,0)
28.83	3.0966	11.8	(2,-1,-1,1)
28.83	3.0965	11.8	(2,-1,-1,0)
28.83	3.0965	11.8	(2,0,-2,-1)
28.83	3.0965	11.8	(2,0,-2,1)
31.50	2.8402	34.9	(1,3,-4,-2)
31.50	2.8402	34.9	(1,-3,2,2)
31.50	2.8402	34.9	(1,3,-4,-1)

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Energy Properties

Formation Energy/atom

-1.18158

eV/atom

Energy/atom

-29.41194

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-29.4119

eV/atom

Volume/atom

33.21

Å³

c/a Ratio

1.4366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0786

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.672

Family

Binary Alloy

Matrix Element

La · 0.625

Related Tasks

Related computation task IDs (1)

aaagbctc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106084

Reference Citation

The crystal structure and related material properties of La5Sb3 were obtained from the Materials Project database (MP-ID: mp-1106084, 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_La5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67453722
_cell_length_b   9.58851073
_cell_length_c   9.58836306
_cell_angle_alpha   120.00112842
_cell_angle_beta   90.00014215
_cell_angle_gamma   89.99978023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Sb3
_chemical_formula_sum   'La10 Sb6'
_cell_volume   531.42561140
_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
  La  La0  1  0.50000764  0.33333190  0.66666352  1.0
  La  La1  1  0.50001639  0.66666779  0.33333693  1.0
  La  La2  1  -0.00000875  0.66666795  0.33333664  1.0
  La  La3  1  0.00000380  0.33333443  0.66666676  1.0
  La  La4  1  0.74999340  0.25478023  0.00000326  1.0
  La  La5  1  0.74999277  0.74510004  0.74511881  1.0
  La  La6  1  0.74998917  0.99998528  0.25485083  1.0
  La  La7  1  0.25000285  0.74521469  0.00000264  1.0
  La  La8  1  0.25000809  0.25489855  0.25488384  1.0
  La  La9  1  0.25000719  0.00001729  0.74510818  1.0
  Sb  Sb10  1  0.74998436  0.61749564  0.00001660  1.0
  Sb  Sb11  1  0.74998700  0.38251342  0.38251058  1.0
  Sb  Sb12  1  0.74999182  0.00000025  0.61748991  1.0
  Sb  Sb13  1  0.25001593  0.38251894  0.00001997  1.0
  Sb  Sb14  1  0.25000301  0.61749583  0.61750020  1.0
  Sb  Sb15  1  0.25000533  -0.00002222  0.38249136  1.0

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