Yb3As4

Traditional Materials TRA

MP-ID: mp-3249003 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Yb3As4

MP-ID

mp-3249003

Elements

Sites

Density

8.1745

g/cm³

Volume

332.66

Å³

Cell a

7.5992

Cell b

7.5992

Cell c

8.8440

α Angle

83.25

β Angle

83.25

γ Angle

136.60

Space Group

Fdd2

Point Group

mm2

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
16.41	5.4008	1.1	(1,-1,1)
17.79	4.9855	7.1	(1,0,1)
17.80	4.9844	7.0	(1,0,0)
21.19	4.1924	2.7	(0,0,2)
23.31	3.8163	18.2	(1,0,2)
23.32	3.8148	18.2	(1,0,-1)
24.70	3.6048	3.7	(1,-1,2)
25.23	3.5304	29.3	(2,-2,0)
25.25	3.5278	3.1	(2,-1,1)
25.25	3.5274	3.1	(2,-1,0)
27.41	3.2537	3.2	(2,-2,1)
29.46	3.0320	48.2	(2,-1,2)
29.47	3.0312	48.3	(2,-1,-1)
31.70	2.8223	1.1	(1,0,3)
31.72	2.8213	1.2	(1,0,-2)
33.18	2.7004	1.0	(2,-2,2)
33.64	2.6643	3.9	(1,1,2)
33.65	2.6636	3.8	(1,1,0)
34.35	2.6105	94.4	(2,0,1)
34.51	2.5987	100.0	(1,-1,3)
35.99	2.4954	4.9	(3,-2,1)
35.99	2.4953	5.0	(3,-2,0)
36.03	2.4927	2.2	(2,0,2)
36.04	2.4922	2.2	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.00689

eV/atom

Energy/atom

-25.06664

eV/atom

Energy above Hull

0.5061

eV/atom

Uncorrected Energy

-25.0666

eV/atom

Volume/atom

23.76

Å³

c/a Ratio

1.1638

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

As · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.373

Family

Binary Alloy

Matrix Element

As · 0.571

Related Tasks

Related computation task IDs (1)

aaahcwfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249003

Reference Citation

The crystal structure and related material properties of Yb3As4 were obtained from the Materials Project database (MP-ID: mp-3249003, 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_Yb3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59914872
_cell_length_b   7.59914871
_cell_length_c   8.84401868
_cell_angle_alpha   83.24646718
_cell_angle_beta   83.24647076
_cell_angle_gamma   136.60356255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3As4
_chemical_formula_sum   'Yb6 As8'
_cell_volume   332.66044127
_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
  Yb  Yb0  1  0.88133901  0.62104093  0.16741366  1.0
  Yb  Yb1  1  0.53781190  0.29807732  0.83315678  1.0
  Yb  Yb2  1  0.29807732  0.53781190  0.33315678  1.0
  Yb  Yb3  1  0.62104093  0.88133901  0.66741366  1.0
  Yb  Yb4  1  0.00409651  0.25394959  0.00046623  1.0
  Yb  Yb5  1  0.25394959  0.00409651  0.50046623  1.0
  As  As6  1  0.60426997  0.67507404  0.98956412  1.0
  As  As7  1  0.12932872  0.71455588  0.83785578  1.0
  As  As8  1  0.67507404  0.60426997  0.48956412  1.0
  As  As9  1  0.30256748  0.21712002  0.16311921  1.0
  As  As10  1  0.71455588  0.12932872  0.33785578  1.0
  As  As11  1  0.84307418  0.41440546  0.51089223  1.0
  As  As12  1  0.41440546  0.84307418  0.01089223  1.0
  As  As13  1  0.21712002  0.30256748  0.66311921  1.0

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