La(YbB8)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292890 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

La(YbB8)3

MP-ID

mp-3292890

Elements

Sites

Density

5.4517

g/cm³

Volume

279.46

Å³

Cell a

7.1435

Cell b

7.1435

Cell c

5.8124

α Angle

90.00

β Angle

90.00

γ Angle

109.58

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.15	6.7305	1.1	(1,0,0)
21.58	4.1189	34.8	(1,1,0)
21.58	4.1185	69.5	(1,-1,1)
30.64	2.9182	25.2	(2,-2,0)
30.70	2.9124	100.0	(2,0,1)
30.77	2.9062	24.8	(0,0,2)
37.78	2.3812	31.3	(3,-1,0)
37.89	2.3746	31.1	(1,1,2)
43.97	2.0594	10.6	(2,2,0)
43.97	2.0592	21.2	(2,-2,2)
49.40	1.8449	12.6	(3,-3,1)
49.48	1.8420	25.1	(3,1,1)
49.49	1.8419	25.1	(3,-1,2)
49.57	1.8388	12.5	(1,-1,3)
54.50	1.6837	14.4	(4,-2,1)
54.54	1.6826	7.2	(4,0,0)
54.62	1.6803	7.2	(2,2,2)
54.66	1.6791	14.3	(2,0,3)
63.79	1.4591	2.6	(4,-4,0)
63.93	1.4562	10.3	(4,0,2)
64.08	1.4531	2.6	(0,0,4)
68.18	1.3754	6.3	(5,-3,0)
68.25	1.3742	6.2	(5,-1,1)
68.25	1.3742	6.2	(1,-5,1)

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Energy Properties

Formation Energy/atom

-0.43568

eV/atom

Energy/atom

-11.70873

eV/atom

Energy above Hull

0.0068

eV/atom

Uncorrected Energy

-11.7087

eV/atom

Volume/atom

9.98

Å³

c/a Ratio

0.8137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4905

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.0776

J/mol·K

Ω Parameter

2.9780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3289

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.639

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfjdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292890

Reference Citation

The crystal structure and related material properties of La(YbB8)3 were obtained from the Materials Project database (MP-ID: mp-3292890, 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_La(YbB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14348390
_cell_length_b   7.14348377
_cell_length_c   5.81243665
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.57758267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(YbB8)3
_chemical_formula_sum   'La1 Yb3 B24'
_cell_volume   279.45779201
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.74820069  0.25179931  0.50000000  1.0
  Yb  Yb2  1  0.50000000  0.50000000  0.00000000  1.0
  Yb  Yb3  1  0.25179931  0.74820069  0.50000000  1.0
  B  B4  1  0.17599679  0.32574272  0.64944320  1.0
  B  B5  1  0.92504708  0.57388950  0.15037777  1.0
  B  B6  1  0.67425728  0.82400321  0.64944320  1.0
  B  B7  1  0.42611050  0.07495292  0.15037777  1.0
  B  B8  1  0.17599679  0.32574272  0.35055680  1.0
  B  B9  1  0.92504708  0.57388950  0.84962223  1.0
  B  B10  1  0.67425728  0.82400321  0.35055680  1.0
  B  B11  1  0.42611050  0.07495292  0.84962223  1.0
  B  B12  1  0.40003394  0.40003394  0.50000000  1.0
  B  B13  1  0.14994491  0.64924743  0.00000000  1.0
  B  B14  1  0.89914705  0.89914705  0.50000000  1.0
  B  B15  1  0.64924743  0.14994491  0.00000000  1.0
  B  B16  1  0.32574272  0.17599679  0.64944320  1.0
  B  B17  1  0.07495292  0.42611050  0.15037777  1.0
  B  B18  1  0.82400321  0.67425728  0.64944320  1.0
  B  B19  1  0.57388950  0.92504708  0.15037777  1.0
  B  B20  1  0.10085295  0.10085295  0.50000000  1.0
  B  B21  1  0.85005509  0.35075257  0.00000000  1.0
  B  B22  1  0.59996606  0.59996606  0.50000000  1.0
  B  B23  1  0.35075257  0.85005509  0.00000000  1.0
  B  B24  1  0.32574272  0.17599679  0.35055680  1.0
  B  B25  1  0.07495292  0.42611050  0.84962223  1.0
  B  B26  1  0.82400321  0.67425728  0.35055680  1.0
  B  B27  1  0.57388950  0.92504708  0.84962223  1.0

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