Lu4Ta(GeB4)2

高熵材料 HEA

MP-ID: mp-3293030 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu4Ta(GeB4)2

MP-ID

mp-3293030

Elements

Sites

Density

9.8057

g/cm³

Volume

376.82

Å³

Cell a

7.0607

Cell b

7.0607

Cell c

7.5586

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.71	7.5586	16.4	(0,0,1)
21.33	4.1659	6.9	(1,1,1)
23.54	3.7793	10.0	(0,0,2)
25.23	3.5304	10.4	(2,0,0)
27.89	3.1987	11.6	(2,0,1)
28.26	3.1576	38.2	(2,1,0)
29.65	3.0133	13.1	(1,1,2)
30.69	2.9136	11.4	(2,1,1)
34.77	2.5799	58.7	(2,0,2)
35.63	2.5195	11.4	(0,0,3)
35.98	2.4963	15.8	(2,2,0)
37.10	2.4232	100.0	(2,1,2)
37.96	2.3704	3.1	(2,2,1)
40.40	2.2328	34.8	(3,1,0)
42.20	2.1413	10.0	(3,1,1)
43.44	2.0830	1.0	(2,2,2)
46.37	1.9583	3.7	(3,2,0)
48.15	1.8896	16.4	(0,0,4)
51.54	1.7733	4.9	(2,2,3)
53.51	1.7125	18.7	(4,1,0)
54.95	1.6710	13.2	(3,1,3)
54.98	1.6701	1.0	(4,1,1)
55.13	1.6660	2.0	(2,0,4)
55.19	1.6642	7.5	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.77602

eV/atom

Energy/atom

-19.93777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9378

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

4.2435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.168%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3428

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.782

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293030

Reference Citation

The crystal structure and related material properties of Lu4Ta(GeB4)2 were obtained from the Materials Project database (MP-ID: mp-3293030, 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_Lu4Ta(GeB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06069910
_cell_length_b   7.06069910
_cell_length_c   7.55857484
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Ta(GeB4)2
_chemical_formula_sum   'Lu8 Ta2 Ge4 B16'
_cell_volume   376.82119728
_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  0.67877833  0.17877833  0.23119300  1.0
  Lu  Lu1  1  0.32122167  0.82122167  0.76880700  1.0
  Lu  Lu2  1  0.32122167  0.82122167  0.23119300  1.0
  Lu  Lu3  1  0.82122167  0.67877833  0.23119300  1.0
  Lu  Lu4  1  0.82122167  0.67877833  0.76880700  1.0
  Lu  Lu5  1  0.67877833  0.17877833  0.76880700  1.0
  Lu  Lu6  1  0.17877833  0.32122167  0.76880700  1.0
  Lu  Lu7  1  0.17877833  0.32122167  0.23119300  1.0
  Ta  Ta8  1  0.00000000  0.00000000  0.50000000  1.0
  Ta  Ta9  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge10  1  0.13068663  0.63068663  0.50000000  1.0
  Ge  Ge11  1  0.86931337  0.36931337  0.50000000  1.0
  Ge  Ge12  1  0.36931337  0.13068663  0.50000000  1.0
  Ge  Ge13  1  0.63068663  0.86931337  0.50000000  1.0
  B  B14  1  0.17245168  0.03922246  0.00000000  1.0
  B  B15  1  0.82754832  0.96077754  0.00000000  1.0
  B  B16  1  0.96077754  0.17245168  0.00000000  1.0
  B  B17  1  0.32754832  0.53922246  0.00000000  1.0
  B  B18  1  0.03922246  0.82754832  0.00000000  1.0
  B  B19  1  0.67245168  0.46077754  0.00000000  1.0
  B  B20  1  0.53922246  0.67245168  0.00000000  1.0
  B  B21  1  0.46077754  0.32754832  0.00000000  1.0
  B  B22  1  0.09052538  0.59052538  0.00000000  1.0
  B  B23  1  0.90947462  0.40947462  0.00000000  1.0
  B  B24  1  0.40947462  0.09052538  0.00000000  1.0
  B  B25  1  0.59052538  0.90947462  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.17741118  1.0
  B  B27  1  0.00000000  0.00000000  0.82258882  1.0
  B  B28  1  0.50000000  0.50000000  0.82258882  1.0
  B  B29  1  0.50000000  0.50000000  0.17741118  1.0

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