LuPa(AlOs)2

高熵材料 HEA

MP-ID: mp-3250982 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LuPa(AlOs)2

MP-ID

mp-3250982

Elements

Sites

Density

12.5146

g/cm³

Volume

223.03

Å³

Cell a

4.0609

Cell b

6.8119

Cell c

8.0625

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.97	8.0625	3.8	(0,0,1)
17.04	5.2034	14.2	(0,1,1)
22.05	4.0313	13.2	(0,0,2)
24.55	3.6268	1.8	(1,0,1)
25.68	3.4693	25.9	(0,1,2)
27.87	3.2013	37.1	(1,1,1)
28.45	3.1375	6.9	(0,2,1)
33.99	2.6378	38.0	(1,1,2)
34.37	2.6096	8.1	(1,2,0)
34.47	2.6017	6.4	(0,2,2)
35.92	2.5000	22.3	(0,1,3)
36.18	2.4828	100.0	(1,2,1)
40.24	2.2412	14.2	(1,0,3)
41.21	2.1907	2.2	(1,2,2)
41.31	2.1856	3.6	(0,3,1)
42.46	2.1289	28.9	(1,1,3)
44.63	2.0304	27.2	(2,0,0)
44.97	2.0156	7.4	(0,0,4)
45.87	1.9784	25.9	(0,3,2)
47.23	1.9246	4.2	(1,3,1)
48.10	1.8915	2.2	(2,1,1)
48.63	1.8722	3.0	(1,2,3)
50.32	1.8134	3.1	(2,0,2)
51.37	1.7786	3.6	(1,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.64032

eV/atom

Energy/atom

-39.70208

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7021

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.9854

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

8.0058

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3500

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250982

Reference Citation

The crystal structure and related material properties of LuPa(AlOs)2 were obtained from the Materials Project database (MP-ID: mp-3250982, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LuPa(AlOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06088122
_cell_length_b   6.81192482
_cell_length_c   8.06252365
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuPa(AlOs)2
_chemical_formula_sum   'Lu2 Pa2 Al4 Os4'
_cell_volume   223.02889586
_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
  Lu  Lu0  1  0.75000000  0.95835498  0.31893798  1.0
  Lu  Lu1  1  0.75000000  0.45835498  0.18106202  1.0
  Pa  Pa2  1  0.25000000  0.03456952  0.67662922  1.0
  Pa  Pa3  1  0.25000000  0.53456952  0.82337078  1.0
  Al  Al4  1  0.25000000  0.13309779  0.06329971  1.0
  Al  Al5  1  0.25000000  0.63309779  0.43670029  1.0
  Al  Al6  1  0.75000000  0.87090783  0.95210936  1.0
  Al  Al7  1  0.75000000  0.37090783  0.54789064  1.0
  Os  Os8  1  0.25000000  0.25560714  0.38016777  1.0
  Os  Os9  1  0.25000000  0.75560714  0.11983223  1.0
  Os  Os10  1  0.75000000  0.74746373  0.64107800  1.0
  Os  Os11  1  0.75000000  0.24746373  0.85892200  1.0

Get direct link