Cs2NpO4

Elasticity Data ELA

MP-ID: mp-1025274 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs2NpO4

MP-ID

mp-1025274

Elements

Sites

Density

6.6222

g/cm³

Volume

142.13

Å³

Cell a

4.3661

Cell b

4.3661

Cell c

8.0699

α Angle

105.70

β Angle

105.70

γ Angle

90.00

Space Group

I4/mmm

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
11.87	7.4558	43.2	(0,0,1)
21.20	4.1903	5.1	(0,1,-1)
21.20	4.1902	10.1	(1,0,0)
21.20	4.1901	5.1	(0,1,0)
27.18	3.2805	50.0	(0,1,-2)
27.19	3.2803	100.0	(1,0,1)
27.19	3.2801	50.0	(0,1,1)
28.92	3.0873	97.8	(1,1,-1)
31.36	2.8525	3.1	(1,-1,1)
31.36	2.8524	3.1	(1,1,0)
36.14	2.4853	28.8	(0,0,3)
36.48	2.4628	2.9	(0,1,-3)
36.49	2.4626	2.9	(1,0,2)
36.49	2.4626	2.9	(1,0,-3)
36.49	2.4625	2.9	(0,1,2)
41.36	2.1831	23.7	(0,2,-1)
41.36	2.1831	23.7	(2,0,-1)
43.18	2.0952	1.9	(0,2,-2)
43.18	2.0951	1.9	(2,0,0)
43.18	2.0951	1.9	(2,0,-2)
43.18	2.0950	1.9	(0,2,0)
46.93	1.9361	1.3	(1,-2,1)
46.93	1.9361	1.3	(2,-1,0)
46.93	1.9361	1.3	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.84370

eV/atom

Energy/atom

-7.78021

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1880

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

1.8483

Electronic Properties

Metallic

Non-metal

Band Gap

0.277

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007040

μB/Å³

Elastic Properties

K_VRH

34.259

GPa

G_VRH

21.565

GPa

Young's Modulus E

53.475

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.589

Vickers Hardness Est.

4.016

GPa

Ductility

Ductile

Anisotropy

3.231

Lame λ

19.882

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2310

Homogeneous Poisson ν

0.2400

Homogeneity

0.2400

Related Tasks

Related computation task IDs (5)

aaadohmb aaadvqgd aaaelxnz aaaepujp aaafazyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025274

Reference Citation

The crystal structure and related material properties of Cs2NpO4 were obtained from the Materials Project database (MP-ID: mp-1025274, 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_Cs2NpO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36611097
_cell_length_b   4.36611359
_cell_length_c   8.06986666
_cell_angle_alpha   105.70041394
_cell_angle_beta   105.69517277
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NpO4
_chemical_formula_sum   'Cs2 Np1 O4'
_cell_volume   142.12846086
_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
  Cs  Cs0  1  0.34419159  0.34415744  0.68838319  1.0
  Cs  Cs1  1  0.65580841  0.65584256  0.31161681  1.0
  Np  Np2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.12786621  0.12789786  0.25573342  1.0
  O  O4  1  0.87213379  0.87210214  0.74426658  1.0
  O  O5  1  0.00000000  0.50000000  0.00000000  1.0
  O  O6  1  0.50000000  0.00000000  0.00000000  1.0

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