Ba(AlGe)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31059 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(AlGe)2

MP-ID

mp-31059

Elements

Sites

Density

4.6681

g/cm³

Volume

119.73

Å³

Cell a

4.1679

Cell b

4.1679

Cell c

7.4958

α Angle

106.14

β Angle

106.14

γ Angle

90.00

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
12.84	6.8922	10.0	(0,0,1)
22.28	3.9895	6.6	(1,0,-1)
25.85	3.4461	2.0	(0,0,2)
28.92	3.0871	100.0	(1,0,-2)
28.92	3.0871	100.0	(1,0,1)
30.33	2.9471	66.4	(1,1,-1)
33.06	2.7098	12.8	(1,1,-2)
33.06	2.7098	38.5	(1,-1,1)
39.18	2.2994	20.9	(1,0,-3)
39.18	2.2994	20.9	(1,0,2)
39.21	2.2974	7.6	(0,0,3)
40.27	2.2398	2.4	(1,1,-3)
40.27	2.2398	2.4	(1,-1,2)
43.42	2.0839	53.5	(2,0,-1)
45.47	1.9948	1.6	(2,0,-2)
49.34	1.8471	1.4	(2,1,-1)
50.36	1.8119	10.5	(1,1,-4)
50.36	1.8119	31.5	(1,-1,3)
53.02	1.7272	9.0	(1,2,-3)
53.02	1.7272	63.1	(2,1,-3)
53.16	1.7230	11.6	(0,0,4)
59.90	1.5441	14.9	(2,1,-4)
59.90	1.5441	8.9	(2,1,1)
59.93	1.5435	4.3	(2,0,-4)

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Energy Properties

Formation Energy/atom

-0.39086

eV/atom

Energy/atom

-4.12209

eV/atom

Energy above Hull

0.0057

eV/atom

Uncorrected Energy

-14.0007

eV/atom

Volume/atom

23.95

Å³

c/a Ratio

1.7985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

43.029

GPa

G_VRH

19.745

GPa

Young's Modulus E

51.377

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.179

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.227

Lame λ

29.866

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.4164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.227%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4092

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmvmu aaadsygg aaaegslm aaaeuqkx aaafwwvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31059

Reference Citation

The crystal structure and related material properties of Ba(AlGe)2 were obtained from the Materials Project database (MP-ID: mp-31059, 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_Ba(AlGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16787612
_cell_length_b   4.16787653
_cell_length_c   7.49583443
_cell_angle_alpha   106.14164795
_cell_angle_beta   106.14164871
_cell_angle_gamma   89.99999710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(AlGe)2
_chemical_formula_sum   'Ba1 Al2 Ge2'
_cell_volume   119.72511700
_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
  Ba  Ba0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al1  1  0.25000000  0.75000000  0.50000000  1.0
  Al  Al2  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge3  1  0.63926725  0.63926725  0.27853349  1.0
  Ge  Ge4  1  0.36073275  0.36073275  0.72146651  1.0

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